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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/29850108/crystal-structure-of-2-oxo-2-h-chromen-7-yl-4-fluoro-benzoate
#1
Akoun Abou, Jules Yoda, Abdoulaye Djandé, Stéphane Coussan, T Jérémie Zoueu
In the title compound, C16 H9 FO4 , (I), the benzene ring is oriented at an acute angle of 59.03 (15)° relative to the coumarin plane (r.m.s deviation = 0.009 Å). This conformation of (I) is stabilized by an intra-molecular C-H⋯O hydrogen bond, which closes a five-membering ring. In the crystal, mol-ecules of (I) form infinite zigzag chains along the b- axis direction, linked by C-H⋯O hydrogen bonds. Furthermore, the crystal structure is supported by π-π stacking inter-actions between neighbouring pyrone and benzene or coumarin rings [centroid-centroid distances in the range 3...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850107/crystal-structure-and-theoretical-study-of-n-n-bis-5-chloro-2-oxo-2-3-di-hydro-benzo-d-oxazol-3-yl-meth-yl-2-phenyl-ethanamine
#2
Abdullah Aydın, Zeynep Soyer, Mehmet Akkurt, Orhan Büyükgüngör
In the mol-ecular structure of the title compound, C24 H19 Cl2 N3 O4 , the three C atoms of the central N , N -di-methyl-methanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3 H )-one groups and to the methyl C atom of the methyl-benzene group. One of the nine-membered 2,3-di-hydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-di-hydro-1,3-benzoxazole ring, subtending dihedral angles of 89...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850106/crystal-structure-and-hirshfeld-surface-analysis-of-a-pyridiniminium-bromide-salt-1-2-1-1-biphen-yl-4-yl-2-oxoeth-yl-3-methyl-1-4-di-hydro-pyridin-4-iminium-bromide
#3
S N Sheshadri, Huey Chong Kwong, C S Chidan Kumar, Ching Kheng Quah, B P Siddaraju, M K Veeraiah, Muhammad Aiman Bin Abd Hamid, Ismail Warad
In the cation of the title salt, C20 H19 N2 O+ ·Br- , the phenyl rings are inclined to one another by 38.38 (8)°, whereas the central phenyl ring and the pyridiniminium ring are almost perpendicular with a dihedral angle of 87.37 (9)°. The N+ =C cationic double bond was verified by the shortened bond length of 1.337 (2) Å. In the crystal, the Br- anion is linked to the cation by an N-H⋯Br hydrogen bond. C-H⋯O hydrogen bonds link adjacent pyridiniminium cations into inversion dimers with an R 2 2 (18) graph-set motif...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850105/crystal-structure-and-hirshfeld-surface-analysis-of-1-2-4-di-chloro-benz-yl-5-methyl-n-thio-phene-2-sulfon-yl-1-h-pyrazole-3-carboxamide
#4
Abdullah Aydin, Mehmet Akkurt, Zehra Tugce Gur, Erden Banoğlu
In the title compound, C16 H13 Cl2 N3 O3 S2 , the thio-phene ring is disordered in a 0.762 (3):0.238 (3) ratio by an approximate 180° rotation of the ring around the S-C bond linking the ring to the sulfonyl unit. The di-chloro-benzene group is also disordered over two sets of sites with the same occupancy ratio. The mol-ecular conformation is stabilized by intra-molecular C-H⋯Cl and C-H⋯N hydrogen bonds, forming rings with graph-set notation S (5). In the crystal, pairs of mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers with graph-set notation R 2 2 (8) and R 1 2 (11), which are connected by C-H⋯O hydrogen-bonding inter-actions into ribbons parallel to (100)...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850104/crystal-structure-of-di-fluorido-2-4-hy-droxy-phen-yl-diazen-yl-3-5-di-methyl-pyrrolido-boron
#5
Huixiao Feng, Zhenming Yin
The asymmetric unit of the title azo-pyrrole-BF2 complex, C12 H12 BF2 N3 O, contains two independent mol-ecules, which are linked by an O-H⋯O hydrogen bond. The dimers are further assembled into a one-dimensional ladder-like structure through O-H⋯F hydrogen bonds and stabilized by π-π inter-actions. The ladders are further linked by C-H⋯π contacts.
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850103/-e-2-2-amino-phen-yl-imino-meth-yl-5-benz-yl-oxy-phenol-and-z-3-benz-yl-oxy-6-5-chloro-2-hy-droxy-phen-yl-amino-methyl-idene-cyclo-hexa-2-4-dien-1-one
#6
Nadir Ghichi, Ali Benboudiaf, Chawki Bensouici, Yacine DJebli, Hocine Merazig
The title Schiff base compounds, C20 H18 N2 O2 (I) and C20 H16 ClNO3 (II), were synthesized from 4-benz-yloxy-2-hy-droxy-benzaldehyde by reaction with 1,2-di-amino-benzene for (I), and condensation with 2-amino-4-chloro-phenol for (II). Compound (I) adopts the enol-imine tautomeric form with an E configuration about the C=N imine bond. In contrast, the o -hy-droxy Schiff base (II), is in the keto-imine tautomeric form with a Z configuration about the CH-NH bond. Neither mol-ecule is planar. In (I), the central benzene ring makes dihedral angles of 46...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850102/crystal-structures-of-a-manganese-i-and-a-rhenium-i-complex-of-a-bi-pyridine-ligand-with-a-non-coordinating-benzoic-acid-moiety
#7
Sheri Lense, Ilia A Guzei, Jessica Andersen, Kong Choua Thao
The structures of two facially coordinated Group VII metal complexes are reported, namely: fac -bromido-[2-(2,2'-bipyridin-6-yl)benzoic acid-κ2 N , N ']tricarbonyl-manganese(I) tetra-hydro-furan monosolvate, [MnBr(C17 H12 N2 O2 )(CO)3 ]·C4 H8 O, I , and fac -[2-(2,2'-bipyridin-6-yl)benzoic acid-κ2 N , N ']tricarbonyl-chlorido-rhenium(I) tetra-hydro-furan monosolvate, [ReCl(C17 H12 N2 O2 )(CO)3 ]·C4 H8 O, II . In both complexes, the metal ion is coordinated by three carbonyl ligands, a halide ion, and a 2-(2,2'-bipyridin-6-yl)benzoic acid ligand, in a distorted octa-hedral geometry...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850101/crystal-structure-of-4b-s-8a-r-1-isopropyl-4b-8-8-trimethyl-7-oxo-4b-7-8-8a-9-10-hexa-hydro-phenanthren-2-yl-acetate
#8
Yassine Laamari, Moulay Youssef Ait Itto, Abdelkhalek Riahi, Sylviane Chevreux, Aziz Auhmani, El Mostafa Ketatni
The title compound, C22 H28 O3 , was prepared by a direct acetyl-ation reaction of naturally occurring totarolenone. The mol-ecule contains three fused rings, which exhibit different conformations. The central ring has a half-chair conformation, while the non-aromatic oxo-substituted ring has a screw-boat conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming sheets parallel to the bc plane. The carbonyl O atoms and the C atom at the 6-position of the cyclo-hexene ring are each disordered over two sets of sites with major occupancy components of 0...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850100/crystal-structure-of-octane-1-8-diaminium-4-4-diazene-1-2-di-yl-dibenzoate-monohydrate
#9
Igor Elkin, Thierry Maris, Jan-Constantin Christopherson, Tristan H Borchers, Christopher J Barrett
The title salt, C8 H22 N2 2+ ·C14 H8 N2 O4 2- ·H2 O, represents a pseudo-polymer ionic material, resulting from the self-organizing behavior of 4,4'-azinodibenzoate dianions and doubly protonated, 1,8-diaminium-octane cations in aqueous solution. The asymmetric unit consists of two halves of octane 1,8-diaminium cations (the complete cations are both generated by crystallographic inversion symmetry), a 4,4'-azinodibenzoate anion [dihedral angle between the aromatic rings = 10.22 (4)°] and a water mol-ecule of crystallization...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850099/crystal-structures-and-hirshfeld-surface-analyses-of-2-4-6-di-amino-pyrimidin-2-yl-sulfan-yl-n-pyridin-2-yl-acetamide-and-2-4-6-di-amino-pyrimidin-2-yl-sulfan-yl-n-pyrazin-2-yl-acetamide
#10
Manisha Choudhury, Vijayan Viswanathan, Ajay Kumar Timiri, Barij Nayan Sinha, Venkatesan Jayaprakash, Devadasan Velmurugan
In the title compounds, C11 H12 N6 OS (I) and C10 H11 N7 OS (II), the di-amino-pyrimidine ring makes dihedral angles of 71.10 (9)° with the pyridine ring in (I) and 62.93 (15)° with the pyrazine ring in (II). The ethanamine group, -CH2 -C(=O)-NH- lies in the plane of the pyridine and pyrazine rings in compounds (I) and (II), respectively. In both compounds, there is an intra-molecular N-H⋯N hydrogen bond forming an S (7) ring motif and a short C-H⋯O inter-action forming an S (6) loop. In the crystals of both compounds, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with R 2 2 (8) ring motifs...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850098/crystal-structure-and-hirshfeld-surface-analysis-of-2-oxo-13-epi-manoyl-oxide-isolated-from-sideritis-perfoliata
#11
Ísmail Çelik, Zeliha Atioğlu, Huseyin Aksit, Ibrahim Demirtas, Ramazan Erenler, Mehmet Akkurt
The title compound, C20 H32 O2 (systematic name: 3-ethenyl-3,4a,7,7,10a-penta-methyl-dodeca-hydro-9 H -benzo[ f ]chromen-9-one), was isolated from Sideritis perfoliata . In the crystal, mol-ecules pack in helical supra-molecular chains along the 21 screw axis running parallel to the a axis, bound by C-H⋯O hydrogen bonds. These chains are efficiently inter-locked in the other two unit-cell directions via van der Waals inter-actions. Hirshfeld surface analysis shows that van der Waals inter-actions constitute the major contribution to the inter-molecular inter-actions, with H⋯H contacts accounting for 86...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850097/crystal-structure-of-5-2-2-4-6-tri-bromo-phen-yl-diazen-yl-tropolone
#12
Tania N Hill, Kelsey L Savig, Andreas Lemmerer
The title compound {systematic name: 2-hy-droxy-5-[2-(2,4,6-tri-bromo-phen-yl)diazen-1-yl]cyclo-hepta-2,4,6-trien-1-one}, C13 H7 Br3 N2 O2 , is essentially planar, with an r.m.s. deviation of 0.054 Å. The mol-ecular structure is fixed in the azo tautomer by intra-molecular C-H⋯N inter-actions, with O-H⋯O hydrogen bonds creating linked dimers. Charge-transfer inter-actions are observed, with the segregated stacks linked by Br⋯Br inter-actions.
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850096/2-4-chloro-phen-yl-sulfan-yl-2-meth-oxy-1-phenyl-ethan-1-one-crystal-structure-and-hirshfeld-surface-analysis
#13
Ignez Caracelli, Julio Zukerman-Schpector, Henrique J Traesel, Paulo R Olivato, Mukesh M Jotani, Edward R T Tiekink
The title compound, C15 H13 ClO2 S, comprises (4-chloro-phen-yl)sulfanyl, benzaldehyde and meth-oxy residues linked at a chiral methine-C atom (the crystal is racemic). A twist in the methine-C-C(carbon-yl) bond [O-C-C-O torsion angle = 19.3 (7)°] leads to a dihedral angle of 22.2 (5)° between the benzaldehyde and methine+meth-oxy residues. The chloro-benzene ring is folded to lie over the O atoms, with the dihedral angle between the benzene rings being 42.9 (2)°. In the crystal, the carbonyl-O atom accepts two C-H⋯O inter-actions with methyl- and methine-C-H atoms being the donors...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850095/crystal-structure-of-strontium-and-barium-acesulafame-6-methyl-4-oxo-4-h-1-2-3-oxa-thia-zin-3-ide-2-2-dioxide
#14
Alexander Y Nazarenko
Both strontium and barium acesulfames, namely poly[aqua-bis-(μ3 -6-methyl-2,2-dioxo-1,2λ6 ,3-oxa-thia-zin-4-olato)strontium(II)], [Sr(C4 H4 NO4 S)2 (H2 O)] n , and the barium(II) analogue, [Ba(C4 H4 NO4 S)2 (H2 O)] n , crystallize in nearly identical isotypic forms, with barium-oxygen inter-atomic distances being longer due to the larger ionic radius of the barium(II) ion. The coordination number of the metal ion is 9; the coordination polyhedra can be described as distorted capped square anti-prisms [Johnson solid J10 ; Johnson (1966)...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850094/crystal-structure-of-bis-aceto-nitrile-%C3%AE%C2%BA-n-4-4-di-tert-butyl-2-2-bi-pyridine-%C3%AE%C2%BA-2-n-n-platinum-ii-bis-tetra-fluorido-borate-packing-as-head-to-head-dimers
#15
Chris Joseph, Vladimir N Nesterov, Bradley W Smucker
The crystal structure of a platinum(II) supra-molecular building block, [Pt(dbbpy)(NCCH3 )2 ](BF4 )2 (dbbpy = 4,4'-di- tert -butyl-2,2'-bi-pyridine, C18 H24 N2 ) is an example of a rare head-to-head dimer, even with the bulky tert -butyl groups of the bi-pyridine. This packing motif still enables significant π-π inter-actions between two pyridyl groups, and may result from the close proximity of the tetra-fluorido-borate ions to the platinum(II) complexes, resulting in intra-molecular H⋯F distances between 2...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850093/crystal-structure-of-tetra-kis-%C3%AE-2-meth-oxy-carbon-yl-benzoato-%C3%AE%C2%BA-2-o-1-o-1-bis-n-n-di-methyl-formamide-%C3%AE%C2%BA-o-copper-ii-cu-cu-di-methyl-formamide-disolvate
#16
Jinglin Wang, Feng Su, Lili Shi
The title compound, [Cu2 (C9 H7 O4 )4 (C3 H7 NO)2 ]·2C3 H7 NO, crystallizes in the monoclinic P 21 / c space group, with the binuclear copper unit occupying a special position on an inversion center, i.e. the asymmetric unit of the crystal consists of one CuII ion, two 2-(meth-oxy-carbon-yl)benzoate ligands, and two DMF mol-ecules (one coordinated and one solvate). The binuclear complex displays a paddle-wheel-shaped structure with the two copper atoms being in a Jahn-Teller-distorted octa-hedral coordination environment...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850092/6-6-1-e-1-e-oxybis-4-1-phenyl-ene-bis-aza-nylyl-idene-bis-methanylyl-idene-bis-2-methyl-phenol-supra-molecular-assemblies-in-two-dimensions-mediated-by-weak-c-h%C3%A2-n-c-h%C3%A2-o-and-c-h%C3%A2-%C3%AF-inter-actions
#17
Md Azharul Arafath, Huey Chong Kwong, Farook Adam, Mohd R Razali
The title compound, C28 H24 N2 O3 , is a flexible Schiff base, having a dihedral angle of 59.53 (5)° between the mean planes of two phenyl rings bounded in the centre by a single O atom. The dihedral angles between the mean planes of the phenyl rings bonded to the central O atom and the mean planes of the terminal methyl-phenol rings are 31.47 (6) and 36.03 (5)°, respectively. The sp 2 -hybridized character of the azanylylidene groups is confirmed by their bond lengths and bond angles. In the crystal, mol-ecules are linked into centrosymmetric dimers by weak C-H⋯N inter-actions and connected into dimeric chains through weak C-H⋯O inter-actions...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850091/crystal-structure-hirshfeld-surface-analysis-and-anti-oxidant-capacity-of-2-2-1-e-1-e-1-2-phenyl-enebis-aza-nylyl-idene-bis-methanylyl-idene-bis-5-benz-yloxy-phenol
#18
Nadir Ghichi, Ali Benboudiaf, Yacine DJebli, Chawki Bensouici, Hocine Merazig
The whole mol-ecule of the title Schiff base compound, C34 H28 N2 O4 , is generated by mirror symmetry, with the mirror bis-ecting the central benzene ring. It was synthesized via the condensation reaction of 1,2-di-amine-benzene with 4-benz-yloxy-2-hy-droxy-benzaldehyde. The mol-ecule is V-shaped and there are two intra-molecular O-H⋯N hydrogen bonds present forming S (6) ring motifs. The configuration about the C=N imine bonds is E . The central benzene ring makes dihedral angles of 41.9 (2) and 43.6 (2)° with the phenol ring and the outer benz-yloxy ring, respectively...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850090/lamotrigine-ethanol-monosolvate
#19
Charlie L Hall, Jason Potticary, Hazel A Sparkes, Natalie E Pridmore, Simon R Hall
Lamotrigine is an active pharmaceutical ingredient used as a treatment for epilepsy and psychiatric disorders. Single crystals of an ethano-late solvate, C9 H7 Cl2 N5 ·C2 H5 OH, were produced by slow evaporation of a saturated solution from anhydrous ethanol. Within the crystal structure, the lamotrigine mol-ecules form dimers through N-H⋯N hydrogen bonds involving the amine N atoms in the ortho position of the triazine group. These dimers are linked into a tape motif through hydrogen bonds involving the amine N atoms in the para position...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29850089/expected-and-unexpected-products-of-reactions-of-2-hydrazinylbenzo-thia-zole-with-3-nitro-benzene-sulfonyl-chloride-in-different-solvents
#20
Alexandra Morscher, Marcus V N de Souza, James L Wardell, William T A Harrison
The syntheses and crystal structures of 2-[2-(propan-2-yl-idene)hydrazin-yl]-1,3-benzo-thia-zol-3-ium 3-nitro-benzene-sulfonate (C10 H12 N2 S+ ·C6 H4 NO5 S- ), (I), 2-[2-(3-nitro-benzene-sulfon-yl)hydrazin-yl]-1,3-benzo-thia-zole (C13 H10 N4 O4 S2 ), (II) and 2-[2-(3-nitro-benzene-sulfon-yl)hydrazin-yl]-1,3-benzo-thia-zol-3-ium 3-nitro-benzene-sulfonate (C13 H11 N4 O4 S2 + ·C6 H4 NO5 S- ), (III) are reported. Salt (I) arose from an unexpected reaction of 2-hydrazinylbenzo-thia-zole with the acetone solvent in the presence of 3-nitro-benzene-sulfonyl chloride, whereas (II) and (III) were recovered from the equivalent reaction carried out in methanol...
May 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
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