scholarly journals [1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Muhammed Yousufuddin ◽  
Ruth Morales ◽  
Waleed Cassis ◽  
Gary W. Brown ◽  
Ravi P. Singh ◽  
...  
Keyword(s):  
Title Compound ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C

The title compound, C20H20N2O2, crystallizes in theP21/cspace group with one molecule in the asymmetric unit. It contains an amine with a cyano substituent and hence is classified as a cyanamide. One terminal CH3group is disordered over two positions with occupancies of 0.874 (9)/0.126 (9).

Enantiomerically pure (1S,5R) and racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate

2012 ◽  
Vol 68 (8) ◽  
pp. o298-o301
Author(s):  
Brian Frøstrup ◽  
Dan Peters ◽  
Andrew D. Bond
Keyword(s):  
Title Compound ◽  
Molecular Conformation ◽  
Thiophene Ring ◽  
Membered Ring ◽  
Group Symmetry ◽  
Asymmetric Unit ◽  
Enantiomerically Pure ◽  
Space Group ◽  
Compound C ◽  
Pure Enantiomer

The title compound, C15H16NS+·C2H3O2−, has been crystallized as both a pure enantiomer (1S,5R) and a racemate. The racemate crystallizes in the space groupCc, with molecules of opposite handedness related to each other by the action of thec-glide. The enantiomer is essentially isostructural with the racemate, except that the glide symmetry is violated by interchange of CH and CH2groups within the seven-membered ring. The space-group symmetry is reduced toP1 with two molecules in the asymmetric unit. The enantiomer structure shows disorder of the thiophene ring for one of the molecules in the asymmetric unit. The major component of the disorder has the thiophene ring in the same position as in the racemate, but generates a higher-energy molecular conformation. The minor disorder component has different intermolecular interactions but retains a more stable molecular conformation.

scholarly journals (1S,2R,8R)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-10-en-9-one

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Mustapha Ait Elhad ◽  
Ahmed Benharref ◽  
Lahcen El Ammari ◽  
Mohamed Saadi ◽  
Abdelouahd Oukhrib ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Membered Ring ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Space Group ◽  
Axis Direction ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H23Cl2NO, crystallizes in the monoclinic space groupP21with two independent molecules (AandB) in the asymmetric unit. They have essentially the same conformation. Each molecule is built up from fused six- and seven-membered rings and an additional three-membered ring. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, while the seven-membered ring displays a boat conformation. In the crystal, molecules are linked into chains propagating along thea-axis direction by N—H...O hydrogen bonds.

scholarly journals 2,2-Difluoro-3-(4-fluorophenyl)-2H-benzo[e][1,3,2]oxazaborinin-3-ium-2-uide

IUCrData ◽  
2017 ◽  
Vol 2 (8) ◽  
Author(s):  
Błażej Dziuk ◽  
Borys Ośmiałowski ◽  
Anna Zakrzewska ◽  
Krzysztof Ejsmont ◽  
Bartosz Zarychta
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Space Group ◽  
Intermolecular Contacts

There is one independent molecule in the asymmetric unit of the title compound, C13H9BF3NO, which crystallizes in the non-centrosymmetric space groupCc. In the molecular structure, the BF2-carrying ring is distorted from planarity and its mean plane makes a dihedral angle of 42.3 (1)° with the 4-fluorophenyl ring. F atoms are involved in all of the short intermolecular contacts of the crystal structure, which link molecules to form chains along [001] and [010].

scholarly journals Polymorphism and pseudosymmetry of 10,10′-oxybis(9-thia-10-hydro-10-boraanthracene)

2019 ◽  
Vol 75 (5) ◽  
pp. 690-694
Author(s):  
Julian Radtke ◽  
Hans-Wolfram Lerner ◽  
Michael Bolte
Keyword(s):  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Compound I ◽  
Unit Cell Parameters ◽  
Space Group ◽  
Cell Parameters ◽  
Compound C ◽  
Centrosymmetric Space Group ◽  
Compound Ii

We have encountered two polymorphs of the title compound, C24H16B2OS2, both of which display almost the same unit-cell parameters. Compound (I) crystallizes in the non-centrosymmetric space group P21 with four molecules in the asymmetric unit. These molecules are related by pseudosymmetry. As a result, the space group looks like P21/c, but the structure cannot be refined successfully in that space group. Compound (II) on the other hand crystallizes in the centrosymmetric space group P21/c with only two molecules in the asymmetric unit. The crystals studied for (I) and (II) were both non-merohedral twins.

scholarly journals [(1R,3S)-2,2-Dichloro-3-(hydroxymethyl)cyclopropyl]methanol

2013 ◽  
Vol 69 (2) ◽  
pp. o225-o225
Author(s):  
Mohammed H. Kailani
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Halogen Bonding ◽  
Supramolecular Architecture ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C

The title compound, C5H8Cl2O2, represents amesoisomer crystallizing in a chiral space group with two molecules per asymmetric unit. The molecules form helical associates with a pitch of 6.31 Å along theaaxisviaO—H...O hydrogen bonds. The overall three-dimesional supramolecular architecture is stabilized by C—Cl...O halogen bonding, with a Cl...O separation of 3.139 (3) Å and a C—Cl...O angle of 162.5 (2)°.

scholarly journals [4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide

IUCrData ◽  
2020 ◽  
Vol 5 (1) ◽  
Author(s):  
LaQuze L. Morris ◽  
Clarisa A. Alvarado ◽  
Julia M. Goncalves ◽  
Ravi P. Singh ◽  
Carl J. Lovely ◽  
...  
Keyword(s):  
Title Compound ◽  
Functional Group ◽  
Cyano Group ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C

The title compound, C25H22N2O2Se, crystallizes in the space group P21/c with one molecule in the asymmetric unit. The compound was synthesized by the addition of phenylselenyl bromide to a cyanamide. The phenylselenyl portion and the cyano group, as well as the ketone functional group in the cyclohexa-2,5-dien-1-one portion of the structure, are disordered, with occupancy factors of 0.555 (14) and 0.445 (14).

scholarly journals Crystal structure of a new polymorph of di(thiophen-3-yl) ketone

2017 ◽  
Vol 73 (10) ◽  
pp. 1560-1562
Author(s):  
Jörg Hübscher ◽  
André U. Augustin ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
Compound C

The crystal structure of the title compound, C9H6OS2, represents a new polymorph. The crystal structure was solved in the orthorhombic space groupPbcnwith one half of the molecule in the asymmetric unit. The thiophene rings are perfectly planar and twisted with respect to each other, showing the molecule to be in an S,O-trans/S,O-transconformation. In the crystal, C—H...O hydrogen bonds connect the molecules into layers extending parallel to theabplane. The crystal structure also features π–π interactions.

scholarly journals 1,1′-(Diphosphene-1,2-diyl)bis(2,2,6,6-tetramethylpiperidine)

IUCrData ◽  
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Martha Höhne ◽  
Anke Spannenberg ◽  
Bernd H. Müller ◽  
Uwe Rosenthal
Keyword(s):  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Independent Molecules

The title compound, C18H36N2P2, crystallizes in the triclinic space groupP-1 with two independent molecules in the asymmetric unit. Both molecules adopt atransconfiguration of the tetramethylpiperidine units along the P=P axis. The crystal packing is stabilized only by van der Waals interactions.

scholarly journals Crystal structure and Hirshfeld analysis of 2-(5-bromothiophen-2-yl)acetonitrile

2018 ◽  
Vol 74 (2) ◽  
pp. 189-192 ◽  
Author(s):  
Ted M. Pappenfus ◽  
Tiana L. Wood ◽  
Joseph L. Morey ◽  
Wyatt D. Wilcox ◽  
Daron E. Janzen
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Nitrile Group ◽  
Type I ◽  
Asymmetric Unit ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Hirshfeld Analysis

The title compound, C6H4BrNS, crystallizes in the space group P21/n with one complete molecule in the asymmetric unit. The non-H atoms are nearly planar (r.m.s for non-H atoms = 0.071 Å), with the nitrile group oriented antiperiplanar with respect to the thiophene S atom. Intermolecular Type I centrosymmetric Br...Br halogen interactions are present at a distance of 3.582 (1) Å and with a C—Br...Br angle of 140.7 (1)°. Additional weaker C—H...N, C—H...S, and S...π interactions are also present. A Hirshfeld analysis indicates Br...Br interactions comprise only 1.9% of all the interatomic contacts.

scholarly journals 3,4-Dibromo-2,2,5,5-tetraphenyl-2,5-dihydrofuran

IUCrData ◽  
2018 ◽  
Vol 3 (4) ◽  
Author(s):  
Nadine Seidel ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Phenyl Rings

The crystal structure of the title compound, C28H20Br2O, was solved in the orthorhombic space group P212121 with one molecule in the asymmetric unit. The phenyl rings are nearly planar and inclined at angles of 67.7 (1), 68.8 (1), 79.3 (1) and 62.3 (1)° to the plane of the 2,5-dihydrofuran ring. The crystal structure features C—H...π and Br...Br interactions, which connect the molecules to a three-dimensional supramolecular network.

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