scholarly journals Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate

2016 ◽  
Vol 72 (4) ◽  
pp. 600-603 ◽  
Author(s):  
Joseph E. Meany ◽  
Deidra L. Gerlach ◽  
Elizabeth T. Papish ◽  
Stephen A. Woski
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Weak Interactions ◽  
Unit Cell ◽  
Compound C ◽  
Solvent Molecules

In the crystal of the title compound, C16H9BrN2O4·0.5C6H6, the molecules stack in a centrosymmetric unit cell in a 2:1 stoichiometry with co-crystallized benzene solvent molecules and interactviavarious weak interactions. This induces a geometry different from that predicted by theory, and is unique among the hemibiquinones heretofore reported.

Methyl [(1E)-(4-methoxyphenyl)methyleneamino]acetate

2007 ◽  
Vol 63 (3) ◽  
pp. o1459-o1461 ◽  
Author(s):  
Hector Novoa de Armas ◽  
Enriquez Ruiz Reyes ◽  
Esperanza Salfrán Solano ◽  
Margarita Suárez Navarro ◽  
Norbert Blaton
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Compound C ◽  
Methoxycarbonyl Group

In the title compound, C11H13NO3, the methoxycarbonyl group is rotated out of the plane of the 4-methoxybenzyl group. The conformation found in the crystal structure differs from that computed in vacuo, where the two groups are coplanar. The crystal structure is stabilized by van der Waals interactions and weak interactions of the C—H...O type.

scholarly journals Crystal structure of 6-bromo-7-fluoro-4-oxo-4H-chromene-3-carbaldehyde

2015 ◽  
Vol 71 (7) ◽  
pp. 857-860 ◽  
Author(s):  
Yoshinobu Ishikawa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Title Compound ◽  
Weak Interactions ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

In the title compound, C10H4BrFO3, a brominated and fluorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation of 0.025 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.050 (6) Å] being for a benzene-ring C atom. In the crystal, molecules are linked through stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.912 (4) Å], C—H...O hydrogen bonds and short C...O contacts [2.865 (7) Å]. Unsymmetrical halogen...halogen interactions between the bromine and fluorine atoms [Br...F = 3.116 (4) Å, C—Br...F = 151.8 (2), C—F...Br = 154.1 (4)°] are also formed, giving a meandering two-dimensional network propagating in the (041) plane. A comparison with related structures is made and the various types of weak interactions are ranked in importance.

scholarly journals Crystal structure of 6-(4-chlorophenyl)-6a-nitro-6,6a,6b,7,9,11a-hexahydrospiro[chromeno[3′,4′:3,4]pyrrolo[1,2-c]thiazole-11,11′-indeno[1,2-b]quinoxaline] chloroform monosolvate

2014 ◽  
Vol 70 (10) ◽  
pp. o1111-o1112 ◽  
Author(s):  
Nithya Sivakumar ◽  
Vijayan Viswanathan ◽  
Jonnalagadda Naga Siva Rao ◽  
Raghavachary Raghunathan ◽  
Devadasan Velmurugan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Dihedral Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Thiazole Ring ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Solvent Molecules ◽  
Chromene Ring

In the title compound, C33H23ClN4O3S·CHCl3, the thiazole ring adopts an envelope conformation with the N atom as the flap, and the pyrrolidine ring adopts a half-chair conformation. The thiazole ring mean plane makes a dihedral angle of 59.31 (1)° with the pyrrolidine ring mean plane, 71.67 (1)° with the chromene ring and 82.59 (1)° with the chlorobenzene ring. An intramolecular C—H...N hydrogen bond occurs. In the crystal, a second C—H...N hydrogen bond links the main and solvent molecules. The solvent chloroform molecule is disordered about two positions with an occupancy ratio of 0.508 (14):0.492 (14).

scholarly journals Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ3-oxido-heptamanganese(II,III) ethanol octasolvate

IUCrData ◽  
2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Arpita Saha ◽  
Clifford W. Padgett ◽  
Pierre LeMagueres ◽  
Kiana Moncur ◽  
Glory Onajobi
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Unit Cell ◽  
Manganese Complexes ◽  
Amine Group ◽  
Formula Unit ◽  
Ethanol Molecule ◽  
The Core ◽  
Solvent Molecules ◽  
Triclinic Unit Cell

Our work in the area of synthesis of polynuclear manganese complexes and their magnetic properties led to the synthesis and crystallization of the title compound, [Mn7(C8H9NO3)4(C8H10NO3)4(C2H5O)2(C7H5O2)2O2]·8C2H5OH. Herein, we report the molecular and crystal structure of the title compound, which was synthesized by the reaction of Mn(C6H5COO)2 with pyridoxine (PNH2, C8H11NO3) followed by the addition of tetramethylammonium hydroxide (TMAOH). The core of this centrosymmetric complex is a cage-like structure consisting of six MnIII ions and one MnII ion bound together through Mn—O bonds. The compound crystallizes in hydrogen-bonded layers formed by O—H...N hydrogen bonds involving the aromatic amine group of the ligand PN2− with the neighboring O atoms from the PNH− ligand. The crystal structure has large voids present in which highly disordered solvent molecules (ethanol) sit. A solvent mask was calculated and 181 electrons were found in a volume of 843 Å3 in one void per triclinic unit cell. This is consistent with the presence of seven ethanol molecules per formula unit, which accounts for 182 electrons per unit cell. Additionally, one ethanol molecule was found to be ordered in the crystal.

Crystal structure of 3,3a',5,5'-tetra-t-butyl-2'-(3,5-di-t-butyl-4-hydroxyphenyl)-7'-[l -(3,5-di-t-butyl-4-hydroxypheny1)ethy1idene]-3a',4',7',7a'-tetrahydrospiro-[cyclohexa-2,5-diene-1,1 '-[1H]indene]-4,4'-dione

1980 ◽  
Vol 33 (2) ◽  
pp. 295
Author(s):  
SR Hall ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solvent Molecules

The crystal structure of the title compound, C60H86O4, has been determined at 295 K by single-crystal X-ray diffraction and refined by least squares to a residual of 0.073 for 3399 'observed' reflections. Crystals are monoclinic, P21/n, a 18.999(10), b 12.149(7), c 27.589(10) Ǻ, β 107.32(6)°, Z 4. The compound is solvated with ether to the extent of about two solvent molecules per unit cell.

scholarly journals Ethyl 6′-cyano-7′-(p-tolyl)-1′,6′,7′,7a′-tetrahydro-3′H-spiro[indeno[1,2-b]quinoxaline-11,5′-pyrrolo[1,2-c]thiazole]-6′-carboxylate

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
C. Muthuselvi ◽  
M. Muthu ◽  
S. Athimoolam ◽  
B. Ravikumar ◽  
S. Pandiarajan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Unit Cell ◽  
Side Chain ◽  
Compound C

The title compound, C31H26N4O2S, crystallizes in a triclinic centrosymmetric lattice with two molecules in the unit cell. The five-membered thiazole and pyrrolidine rings adopt twisted and envelope conformations, respectively. The methoxyphenyl and indenoquinoxaline planes are oriented with a dihedral angle of 88.1 (1)° to each other. The crystal structure features C—H...N, C—H...O and C—H...S intermolecular interactions forming two R 2 2(16) ring motifs and a C(11) and two C 2 2(14) chain motifs. The –CH3 group of the ethyl side chain is disordered over two positions with site occupancies of 0.55 and 0.45.

scholarly journals 4,4′-(Anthracene-9,10-diyl)dibenzoic acid dimethylformamide disolvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1223-o1223 ◽  
Author(s):  
Hong Li ◽  
Zhi-Qiang Wang ◽  
Liu-Zhi Yang ◽  
Yan-Qi Liu ◽  
Duo-Bin Mao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Solvate Complex ◽  
Compound C ◽  
Benzene Rings ◽  
Solvent Molecules

In the title compound, C28H18O4·2C3H7NO, the dihedral angle between the benzene rings and the anthracene system is 74.05 (12)°. A crystallographic inversion centre is located in the middle of the anthracene unit. The dimethylformamide solvent molecules are partially disordered over two positions of approximately equal occupancy [0.529 (6):0.471 (6)]. Intermolecular O—H...O hydrogen bonds with the major occupancy formamide O atom as acceptor result in the formation of 2:1 solvate–complex aggregates, which are alternately linked to shorter solvate unitsviaweak intermolecular C—H...O contacts generated from the rotational disorder of the formamide O atom (minor occupancy component). Weak C—H...π interactions between the solvent molecules as the donor and the outer anthracene rings support these contacts in the crystal structure for both disorder components.

scholarly journals [2,2′-Bis(diphenylphosphanyl)-1,1′-binaphthyl-κ2 P,P′]dichloridoplatinum(II) acetonitrile trisolvate

IUCrData ◽  
2020 ◽  
Vol 5 (8) ◽  
Author(s):  
Jason D. Braun ◽  
Guneet Uppal ◽  
David E. Herbert
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Single Molecule ◽  
Title Compound ◽  
Unit Cell ◽  
Asymmetric Unit ◽  
Π Stacking ◽  
Solvent Molecules

The crystal structure (150 K) of the racemic title compound, [PtCl2(C44H32P2)]·3CH3CN, has been determined. The asymmetric unit comprises a single molecule of the title compound co-crystallized with three acetonitrile solvent molecules. Four molecules are observed in the unit cell, with R and S enantiomers present in a 2:2 ratio. Evidence of intramolecular π-stacking is observed with no discernable intermolecular interactions.

scholarly journals Crystal structure of (E)-1,2-bis(6-bromo-9-hexyl-9H-carbazol-3-yl)ethene

2018 ◽  
Vol 74 (3) ◽  
pp. 337-340
Author(s):  
Ying Feng ◽  
Wei Guo ◽  
Zhi Liu ◽  
Xinyu Luo ◽  
Dingchao Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Unit Cell ◽  
Triclinic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Short Contacts

The title compound, C38H40Br2N2, crystallizes in the triclinic space groupP-1 with two molecules in a unit cell. The two carbazole groups are nearly coplanar, making a dihedral angle of 16.90 (5)°, and are bridged by vinyl. The crystal structure features π–π and C—H...π interactions and C—H...Br short contacts.

scholarly journals Crystal structure of 1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one

2018 ◽  
Vol 74 (6) ◽  
pp. 868-870
Author(s):  
Sandeep Chandrashekharappa ◽  
Keshab M. Bairagi ◽  
Mahendra K. Mohan ◽  
Viresh Mohanlall ◽  
Kabange Kasumbwe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Acidic Medium ◽  
Unit Cell ◽  
Formula Unit ◽  
Asymmetric Unit ◽  
Reduced Pressure ◽  
Axis Direction ◽  
Compound C

The title compound, C10H5BrF6O, synthesized via continuous stirring of 3,5-bis(trifluoromethyl) acetophenone with bromine in an acidic medium and concentrated under reduced pressure, crystallizes with four molecules in the unit cell (Z = 4) and one formula unit in the asymmetric unit. In the crystal, molecules are linked in a head-to-tail fashion into dimers along the b-axis direction through weak C—H...Br and C—O...Csp 2 interactions. C—H...O, C—F...π and F...F interactions are also observed.

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