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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/29416898/crystal-structure-of-4-allyl-4-5-6-7-2-7-hexa-chloro-fluorescein-allyl-ester-unknown-solvate
#1
Lili Wang, Alexander S Filatov, Gregory S Engel
In the title compound, 4'-allyl-4,5,6,7,2',7'-hexa-chloro-fluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetra-chloro-6-[2,7-di-chloro-6-hy-droxy-3-oxo-4-(prop-2-en-1-yl)-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å) and the penta-substituted benzene ring is 71.67 (9)°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent mol-ecules (both Ph2O and CHCl3, as identified by NMR) were removed with the PLATON SQUEEZE algorithm [Spek (2015 ▸)...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416897/crystal-structures-and-hirshfeld-surfaces-of-two-1-3-benzoxa-thiol-2-one-derivatives
#2
Eliza de L Chazin, Paola de S Sanches, Thatyana R A Vasconcelos, Claudia R B Gomes, James L Wardell, William T A Harrison
The crystal structures of 6-meth-oxy-1,3-benzoxa-thiol-2-one, C9H8O3S, (I), and 2-oxo-1,3-benzoxa-thiol-6-yl acetate, C9H6O4S, (II), are described. Compound (I) is almost planar (r.m.s. deviation for the non-H atoms = 0.011 Å), whereas (II) shows a substantial twist between the fused-ring system and the acetate substituent [dihedral angle = 74.42 (3)°]. For both structures, the bond distances in the heterocyclic ring suggest that little if any conjugation occurs. In the crystal of (I), C-H⋯O hydrogen bonds link the mol-ecules into [1-11] chains incorporating alternating R22(8) and R22(12) inversion dimers...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416896/crystal-structure-and-hydrogen-bonding-in-n-1-de-oxy-%C3%AE-d-fructo-pyranos-1-yl-2-amino-isobutyric-acid
#3
Valeri V Mossine, Charles L Barnes, Thomas P Mawhinney
The title compound, alternatively called d-fructose-2-amino-isobutyric acid (FruAib), C10H19NO7, (I), crystallizes exclusively in the β-pyran-ose form, with two conformationally non-equivalent mol-ecules [(IA) and (IB)] in the asymmetric unit. In solution, FruAib establishes an equilibrium, with 75.6% of the population consisting of β-pyran-ose, 10.4% β-furan-ose, 10.1% α-furan-ose, 3.0% α-pyran-ose and <0.7% the acyclic forms. The carbohydrate ring in (I) has the normal 2C5 chair conformation and the amino acid portion is in the zwitterion form...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416895/acetonyltri-phenyl-phospho-nium-2-3-5-tri-phenyl-tetra-zolium-tetra-chlorido-cuprate-ii
#4
Mouhamadou Birame Diop, Libasse Diop, Allen G Oliver
The title compound, (C21H20OP)(C19H15N4)[CuCl4], was obtained by reacting CuCl2·2H2O with a mixture of one equivalent of acetonyltri-phenyl-phospho-nium chloride and one equivalent of 2,3,5-tri-phenyl-tetra-zolium chloride in aceto-nitrile. In the structure, the Cu centre in the dianion is bonded to four chloride ligands and adopts a distorted tetra-hedral geometry. The phospho-nium cation likewise adopts the expected tetra-hedral geometry. The tetra-zolium ring forms dihedral angles of 77.68 (10), 26.85 (11) and 66...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416894/crystal-structure-of-ethyl-2-cyano-2-1-3-di-thian-2-yl-idene-acetate
#5
Wafia Boukhedena, Abdelali Fiala, Hayet Brahim Ladouani, Salah Eddine Lemallem, Noudjoud Hamdouni, Ali Boudjada
The title compound, C9H11NO2S2, contains a 1,3-di-thiane ring which has a twist-boat conformation. The dihedral angle between the mean planes of the ethyl acetate group and the di-thiane ring is 17.56 (13)°. In the crystal, mol-ecules stack in layers up the a-axis direction, however, there are no significant inter-molecular inter-actions present.
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416893/crystal-structure-of-6-7-de-hydro-royleanone-isolated-from-taxodium-distichum-l-rich
#6
Li Chen, Xinhua Ma, ShiHao Deng, XinZhou Yang, Ping Song
The title compound, 6,7-de-hydro-royleanone, C20H26O3 [systematic name: (4bS)-3-hy-droxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexa-hydro-phenanthrene-1,4-dione] was isolated from Taxodium distichum (L.) Rich. The compound crystallizes in the space group P21. The crystal structure features two O-H⋯O hydrogen bonds, forming chains along the [010] direction.
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416892/crystal-structure-of-e-2-furan-2-yl-methyl-idene-2-3-4-9-tetra-hydro-1h-carbazol-1-one
#7
A Thiruvalluvar, M Sridharan, K J Rajendra Prasad, M Zeller
The title compound, C17H13NO2, crystallizes with two conformationally very similar independent mol-ecules (A and B) in the asymmetric unit. In the crystal, the individual mol-ecules are linked by pairs of N-H⋯O hydrogen bonds forming A-A and B-B inversion dimers, with R22(10) rings. They stack alternately up the a-axis direction and are linked by C-H⋯π inter-actions, forming sheets parallel to the ab plane.
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416891/crystal-structure-of-5-15-bis-4-methyl-phen-yl-10-20-bis-4-nitro-phen-yl-porphyrin-nitro-benzene-disolvate
#8
Bakhytzhan Baptayev, Salimgerey Adilov
The whole mol-ecule of the title porphyrin, C46H32N6O4·2C6H5NO2, which crystallized as a nitro-benzene disolvate, is generated by inversion symmetry. The porphyrin macrocycle is almost planar, the maximum deviation from the mean plane of the non-hydrogen atoms is 0.097 (2) Å. The aryl rings at the meso positions are inclined to this mean plane by 74.84 (6)° for the nitro-phenyl rings and 73.37 (7)° for the tolyl rings. In the crystal, the porphyrin mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [100]...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416890/crystal-structure-of-s-5-chloro-n-2-oxo-3-4-3-oxomorpholin-4-yl-phen-yl-oxazolidin-5-yl-meth-yl-thio-phene-2-carboxamide
#9
Jie Shen, Gu-Ping Tang, Xiu-Rong Hu
The asymmetric unit of the crystal of the title compound (common name rivaroxaban), C19H18ClN3O5, contains two rivaroxaban mol-ecules with different conformations; the C-C-N-C torsion angles between the oxazolidine and thio-phene rings are -171.1 (7) and -106.8 (9)° in the two independent mol-ecules. In the crystal, classical N-H⋯O hydrogen bonds and weak C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional supra-molecular architecture.
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416889/crystal-structure-and-hirshfeld-surface-analysis-of-aqua-bis-nicotinamide-%C3%AE%C2%BAn-bis-4-sulfamoylbenzoato-%C3%AE%C2%BAo1-copper-ii
#10
Tuncer Hökelek, Vijdan Yavuz, Hakan Dal, Hacali Necefoğlu
In the crystal of the title complex, [Cu(C7H6NO4S)2(C6H6N2O)2(H2O)], the CuII cation and the O atom of the coordinated water mol-ecule reside on a twofold rotation axis. The CuII ion is coordinated by two carboxyl-ate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) mol-ecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416888/crystal-structure-of-2-3-dimeth-oxy-n-4-nitro-phen-yl-benzamide
#11
Mavişe Yaman, Zainab M Almarhoon, Şükriye Çakmak, Halil Kütük, Güngör Meral, Necmi Dege
In the title compound, C15H14N2O5, the benzene rings are nearly coplanar, making a dihedral angle of 4.89 (8)°. An intra-molecular N-H⋯O hydrogen bond occurs between the imino and meth-oxy groups. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into supra-molecular chains propagating along the a-axis direction. π-π stacking is observed between parallel benzene rings of neighbouring chains, the centroid-to-centroid distance being 3.6491 (10) Å. Three-dimensional Hirshfeld surface analyses and two-dimensional fingerprint plots have been used to analyse the inter-molecular inter-actions present in the crystal...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416887/bis-%C3%AE-2-2-3-4-di-thia-hexane-1-6-di-yl-bis-nitrilo-methanylyl-idene-bis-4-bromo-phenolato-%C3%AE%C2%BA4o-n-n-o-dicopper-ii
#12
Julia A Rusanova, Dmytro Bederak, Vladimir N Kokozay
The crystal structure of the title compound, [Cu2(C18H12Br2N4O2S2)2], consists of binuclear complex units which lie across inversion centres and are connected by weak Cu-O coordination bonds forming chains along the b axis. The CuII ion is five-coordinated by two N atoms and two O atoms of the chelating ligand and one symmetry-related O atom forming a square-pyramidal coordination geometry. In the crystal, short S⋯Br contacts connect neighbouring chains into a two-dimensional network parallel to (101).
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416886/crystal-structure-of-the-%C3%AE-4-ketimine-titanium-complex-di-phenyl-amido-%C3%AE%C2%BAn-3-methyl-6-4-methyl-phen-yl-phenyl-aza-nid-yl-methyl-idene-cyclo-hexa-2-4-dien-1-yl-%C3%AE%C2%BA2n-c1-%C3%AE-5-penta-methyl-cyclo-penta-dien-yl-titanium-iv
#13
Malte Fischer, Marc Schmidtmann, Rüdiger Beckhaus
The mol-ecular structure of the title titanium(IV) half-sandwich complex, [Ti(η5-C10H15)(η4-C21H19N)(C12H10N)], shows a three-legged piano-stool geometry at the central TiIV atom, comprising of one penta-methyl-cyclo-penta-dienyl ligand, one bidentate ketimine ligand in an η4-coordination mode and one monodentate di-phenyl-amide ligand. Except for van der Waals forces, there are no significant inter-molecular inter-actions in the crystal.
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416885/assembly-of-znii-and-cdii-coordination-polymers-with-different-dimensionalities-based-on-the-semi-flexible-3-1h-benzimidazol-2-yl-propanoic-acid-ligand
#14
Xiao-Yan Li, Yong-Qiong Peng, Juan Li, Wei-Wei Fu, Yang Liu, Yu-Ming Li
Two new coordination polymers, namely, poly[[μ3-3-(1H-benzimidazol-2-yl)propionato]zinc(II)], [Zn(C10H8N2O2)] n , (1), and poly[bis-[μ2-3-(1H-benzimid-azol-2-yl)propionato]cadmium(II)], [Cd(C10H8N2O2)2] n , (2) have been synthesized from 3-(1H-benzoimidazol-2-yl)propanoic acid ligands through a mixed-ligand synthetic strategy under a solvothermal environment, and studied by single-crystal X-ray diffraction. Complex 1 crystallizes in the ortho-rhom-bic space group Pbca and features a two-dimensional structure formed by a binuclear Zn2O4 core...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416884/3-e-4-4-hy-droxy-3-meth-oxy-phen-yl-butan-2-yl-idene-amino-1-phenyl-urea-crystal-structure-and-hirshfeld-surface-analysis
#15
Ming Yueh Tan, Karen A Crouse, Thahira B S A Ravoof, Mukesh M Jotani, Edward R T Tiekink
Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles = 25.57 (11) (A) and 29.13 (10)° (B)]. The second amine is connected to an imine (E conformation), which is linked in turn to an ethane bridge that links a disubstituted benzene ring. Intra-molecular amine-N-H⋯N(imine) and hydroxyl-O-H⋯O(meth-oxy) hydrogen bonds close S(5) loops in each case...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416883/crystal-structures-of-bis-4-di-methyl-amino-pyridinium-tetra-kis-thio-cyanato-%C3%AE%C2%BAn-manganate-ii-and-tris-4-di-methyl-amino-pyridinium-penta-kis-thio-cyanato-%C3%AE%C2%BAn-manganate-ii
#16
Tristan Neumann, Inke Jess, Christian Näther
The crystal structures of the title salts, (C7H11N2)2[Mn(NCS)4] (1) and (C7H11N2)3[Mn(NCS)5] (2), consist of manganese(II) cations that are tetra-hedrally (1) or trigonal-bipyramidally (2) coordinated to four or five terminal N-bonded thio-cyanate ligands, respectively, into discrete anionic complexes. The negative charge is compensated by two (1) or three (2) 4-(di-methyl-amino)-pyridinium cations, which are protonated at the pyridine N atom. The asymmetric unit of compound 1 consists of one anionic complex and two 4-(di-methyl-amino)-pyridinium cations, whereas that of compound 2 consists of two anionic complexes and six 4-(di-methyl-amino)-pyridinium cations, all of them located in general positions...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416882/crystal-structure-of-3-benzyl-2-e-2-furan-2-yl-ethen-yl-2-3-di-hydro-quinazolin-4-1h-one-and-3-benzyl-2-e-2-thio-phen-2-yl-ethen-yl-2-3-di-hydro-quinazolin-4-1h-one-from-synchrotron-x-ray-diffraction
#17
Flavien A A Toze, Vladimir P Zaytsev, Lala V Chervyakova, Elisaveta A Kvyatkovskaya, Pavel V Dorovatovskii, Victor N Khrustalev
The chiral title compounds, C21H18N2O2, (I), and C21H18N2OS, (II) - products of the three-component reaction between benzyl-amine, isatoic anhydride and furyl- or thienyl-acrolein - are isostructural and form isomorphous racemic crystals. The tetra-hydro-pyrimidine ring in (I) and (II) adopts a sofa conformation. The amino N atom has a trigonal-pyramidal geometry [sum of the bond angles is 347.0° for both (I) and (II)], whereas the amido N atom is flat [sum of the bond angles is 359.3° for both (I) and (II)]...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416881/crystal-structure-of-a-zn-complex-with-tereph-thalate-and-1-6-bis-1-2-4-triazol-1-yl-hexa-ne
#18
Taisiya S Sukhikh, Evgeny Yu Semitut, Andrei S Potapov
A new zinc coordination polymer with rigid benzene-1,4-di-carboxyl-ate (bdc) and flexible 1,6-bis-(1,2,4-triazol-1-yl)hexane (btrh), namely poly[[(μ2-benzene-1,4-di-carboxyl-ato)[μ2-1,6-bis-(1,2,4-triazol-1-yl)hexa-ne]zinc] di-methyl-form-amide monosolvate], [Zn(C8H4O4)(C10H16N6)]·C3H7NO, was synthesized. According to the single-crystal XRD analysis, the product crystallizes in the P-1 space group and has a layered structure. Analysis of the layered structure reveals {Zn(bdc)} chains which are connected by pairs of btrh ligands...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29416880/crystal-structure-of-8-4-methyl-phen-yl-2-de-oxy-adenosine-hemihydrate
#19
Ajaykumar V Ardhapure, Yogesh S Sanghvi, Yulia Borozdina, Anant Ramakant Kapdi, Carola Schulzke
In the asymmetric unit, equalling the unit cell (triclinic, P1, Z = 1), two mol-ecules of the title compound, 8-(4-methyl-phen-yl)-d-2'-de-oxy-adenosine, C17H19N5O3, are present, with distinct conformations of the two sugar moieties, together with one solvent water mol-ecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen-heteroatom inter-actions (O-H⋯O, O-H⋯N, N-H⋯O, C-H⋯O and C-H⋯N) with one independent mol-ecule directly linked to four neighbouring mol-ecules and the other mol-ecule directly linked to six neighbouring mol-ecules...
January 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29250428/crystal-structure-of-catena-poly-tetra-aqua-iron-ii-trans-%C3%AE-1-2-bis-pyridin-4-yl-ethene-%C3%AE%C2%BA-2-n-n-bis-p-toluene-sulfonate-methanol-disolvate
#20
Volodymyr M Hiiuk, Diana D Barakhty, Sergiu Shova, Ruslan A Polunin, Il'ya A Gural'skiy
In the title polymeric complex, {[Fe(C12 H10 N2 )2 (H2 O)4 ](CH3 C6 H4 SO3 )2 ·2CH3 OH} n , the FeII cation, located on an inversion centre, is coordinated by four water mol-ecules in the equatorial positions and two 1,2-bis-(pyridin-4-yl)ethene mol-ecules in the axial positions. This results in a distorted octa-hedral geometry for the [N2 O4 ] coordination polyhedron. The 1,2-bis-(pyridin-4-yl)ethene mol-ecules bridge the FeII cations, forming polymeric chains running along the a- axis direction. Stabilization of the crystal structure is provided by O-H⋯O hydrogen bonds; these are formed by coordinated water mol-ecules as donors towards the O atoms of the methanol mol-ecules and tosyl-ate anions as acceptors of protons, leading to the formation of a three-dimensional supra-molecular network...
December 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
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