scholarly journals 1-Nitro-4-(1-propyn-1-yl)benzene

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Cristian Saul Campos Fernandez ◽  
Leslie W. Pineda ◽  
Jorge Cabezas Pizarro
Keyword(s):  
Title Compound ◽  
Triple Bond ◽  
Rotation Axis ◽  
Van Der Waals ◽  
Compound C ◽  
Van Der Waals Contacts

The title compound, C9H7NO2, was prepared by alkynylation of 4-iodonitrobenzene with 1,3-dilithiopropyne in the presence of 1 equivalent of CuI and catalytic amounts of Pd(PPh3)2Cl2. The complete molecule is generated by crystallographic twofold symmetry with the C—N and C—C[triple-bond]C—C units lying on the rotation axis. No directional interactions beyond normal van der Waals contacts could be identified in the packing.

scholarly journals 4,4′,4′′,4′′′-({4′λ5,6λ5,6′λ5-Spiro[dibenzo[d,f][1,3,2]dioxaphosphepine-6,2′-[1,3,5,2,4,6]triazatriphosphinine]-4′,4′,6′,6′-tetrayl}tetrakis(oxy))tetrabenzaldehyde

IUCrData ◽  
2017 ◽  
Vol 2 (12) ◽  
Author(s):  
Guohui Hou ◽  
Yumeng Zhang ◽  
Jing Zhu ◽  
Anxian Xiong ◽  
Hongliang Wei ◽  
...  
Keyword(s):  
Torsion Angle ◽  
Title Compound ◽  
Rotation Axis ◽  
Van Der Waals ◽  
Dihedral Angles ◽  
Compound C ◽  
Phenyl Rings ◽  
Van Der Waals Contacts

The complete molecule of the title compound, C40H28N3O10P3, is generated by crystallographic twofold symmetry, with one P and one N atom lying on the rotation axis. The central P3N3ring is close to planar, with an r.m.s. deviation of the six fitted atoms of 0.077 Å. The 2,2′-biphenoxy moiety generates a seven-membered spirocyclic structure with an endocyclic C—C—C—C torsion angle about the central biphenoxy C—C bond of 38.5 (4)°. The formyl-substituted phenyl rings subtend dihedral angles of 56.83 (10) and 61.02 (13)° with respect to the phosphazene core. The C=O and C—H groups of the formyl groups are disordered over two orientations in a 0.640 (4):0.360 (4) ratio. No directional interactions beyond normal van der Waals contacts could be identified in the crystal.

Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane

2007 ◽  
Vol 63 (3) ◽  
pp. o1145-o1147 ◽  
Author(s):  
Alexander S. Lyakhov ◽  
Marina V. Zatsepina ◽  
Tatiana V. Artamonova ◽  
Pavel N. Gaponik ◽  
Grigorii I. Koldobskii
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotation Axis ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Π Interactions ◽  
Compound C

The title compound, C33H28N16S4, prepared by the divergent method, presents a core unit for further synthesis of tetrazole-containing dendrimers. The central C atom lies on a crystallographic twofold rotation axis. π–π Interactions and weak non-classical C—H...N hydrogen bonds are responsible for the formation of layers parallel to the bc plane, with van der Waals interactions between them.

scholarly journals Crystal structure of (E)-1-(2-nitrobenzylidene)-2,2-diphenylhydrazine

2014 ◽  
Vol 70 (9) ◽  
pp. o909-o910 ◽  
Author(s):  
Marcos Flores-Alamo ◽  
Ruth Meléndrez-Luévano ◽  
José A. Ortiz Márquez ◽  
Estibaliz Sansinenea Royano ◽  
Blanca M. Cabrera-Vivas
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Compound C ◽  
Phenyl Rings ◽  
Imine Bond ◽  
Van Der Waals Contacts

The title compound, C19H15N3O2, shows anEconformation of the imine bond. The dihedral angle between the planes of the phenyl rings in the diphenylhydrazine groups is 88.52 (4)°. The 2-nitrobenzene ring shows a torsion angle of 10.17 (8)° with the C=N—N plane. A short intramolecular C—H...O contact occurs. In the crystal, only van der Waals contacts occur between the molecules.

scholarly journals Crystal structure of (E)-1-(4-chlorophenyl)ethanoneO-dehydroabietyloxime

2014 ◽  
Vol 70 (9) ◽  
pp. o899-o900
Author(s):  
Jian-Qiang Zheng ◽  
Yan-Jie Cui ◽  
Xiao-Ping Rao
Keyword(s):  
Crystal Structure ◽  
Torsion Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Dehydroabietic Acid ◽  
Compound C ◽  
Ring Junction ◽  
Carbonyl Oxime ◽  
Van Der Waals Contacts

The title compound, C28H34ClNO2{systematic name: (E)-1-(4-chlorophenyl)ethanoneO-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonyl]oxime}, was synthesized from dehydroabietic acid. In the dehydroabietyl moiety, the central and terminal cyclohexane rings display chair and half-chair conformations, respectively, and atrans-ring junction. The C=N bond is in anEconformation and the C—O—N=C torsion angle is 148.1 (5)°. No directional interactions except van der Waals contacts occur in the crystal structure.

Bis(imidazol-1-yl)methane

2006 ◽  
Vol 62 (5) ◽  
pp. o1798-o1799
Author(s):  
Jian Li
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Compound C ◽  
Methylene Group

In the title compound, C7H8N4, the C atom of the bridging methylene group lies on a twofold rotation axis. The dihedral angle between the symmetry-related imidazole rings is 75.0 (2)°. The crystal packing is stabilized by van der Waals forces.

scholarly journals Bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]amine

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Limin Wang ◽  
Shengpei Wang ◽  
Shenggao Liu
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Side Chains ◽  
Aromatic Rings ◽  
Compound C ◽  
Van Der Waals Contacts

In the title compound, C28H43N, the dihedral angle between the aromatic rings is 41.15 (12)° and both side chains exhibit extensive disorder. No directional interactions beyond van der Waals contacts could be identified in the crystal.

scholarly journals Ethyl (naphthalen-2-yloxy)acetate

IUCrData ◽  
2016 ◽  
Vol 1 (10) ◽  
Author(s):  
S. Madan Kumar ◽  
N. Manju ◽  
Balakrishna Kalluraya ◽  
K. Byrappa ◽  
M. M. M. Abdoh
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Ring System ◽  
Side Chain ◽  
Extended Conformation ◽  
Compound C ◽  
Naphthyl Ring ◽  
Van Der Waals Contacts

In the title compound, C14H14O3, the dihedral angle between the naphthyl ring system and the side chain is 9.00 (14)°, and the ethoxy chain adopts an extended conformation [C—O—C—C = 176.0 (3)°]. There are no directional interactions in the crystal beyond normal van der Waals contacts.

scholarly journals Crystal structure of (4R,5S)-4-methyl-3-methylsulfinyl-5-phenyl-1,3-oxazolidin-2-one

2014 ◽  
Vol 70 (12) ◽  
pp. o1257-o1258 ◽  
Author(s):  
Gustavo Pozza Silveira ◽  
Vinicius Flores da Silva ◽  
Allen G. Oliver
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Title Compound ◽  
Van Der Waals ◽  
Phenyl Group ◽  
Methyl Group ◽  
Compound C ◽  
The Mean ◽  
Absolute Structure ◽  
Van Der Waals Contacts

The absolute structure of the chiral asymmetric indole precursor title compound, C11H13NO3S, was confirmed by refinement of the Flack and Hooft parameters and is that expected based on the starting materials for the synthesis. The phenyl group subtends a dihedral angle of 56.40 (5)° with the mean plane of the oxazolidinone ring, which adopts an envelope conformation, with the C atom bearing the methyl group as the flap. In the crystal, no significant directional interactions beyond van der Waals contacts are observed.

scholarly journals Crystal structure of 2,4-bis(2-chlorophenyl)-7-tert-pentyl-3-azabicyclo[3.3.1]nonan-9-one

2014 ◽  
Vol 70 (11) ◽  
pp. o1161-o1162
Author(s):  
Dong Ho Park ◽  
V. Ramkumar ◽  
P. Parthiban
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Chair Conformation ◽  
Equatorial Orientation ◽  
Equatorial Position ◽  
Acta Cryst ◽  
Compound C ◽  
Van Der Waals Contacts

The title compound, C25H29Cl2NO, which is a chloro analog of 2,4-bis(2-bromophenyl)-7-(tert-pentyl)-3-azabicyclo[3.3.1]nonan-9-one [Park, Ramkumar & Parthiban (2012).Acta Cryst.E68, o2946], exists in a twin-chair conformation with an equatorial orientation of the 2-chlorophenyl groups. Thetert-pentyl group on the cyclohexanone adopts an exocyclic equatorial position and is disordered between two orientations in a ratio 0.520 (8):0.480 (8). The crystal packing shows no directional contacts beyond van der Waals contacts.

scholarly journals Crystal structure of 4-methyl-N-{(E)-methyl[(3aR,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-3-yl]-λ4-sulfanylidene}benzenesulfonamide

2015 ◽  
Vol 71 (12) ◽  
pp. o1097-o1098 ◽  
Author(s):  
Patrícia A. Pereira ◽  
Bruce C. Noll ◽  
Allen G. Oliver ◽  
Gustavo P. Silveira
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Bond Angle ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Pyramidal Geometry ◽  
Compound C ◽  
Van Der Waals Contacts

The formulation that the title compound, C18H18N2O4S2, adopts is a zwitterionic core with the charge separated to the sulfilimine S and N atoms and is supported by the two different S—N bond distances about the sulfinimine N atom [1.594 (2) and 1.631 (2) Å, respectively] that are typical for such bonds. The notably unusual bond is S—N(oxazolidinone) [1.692 (2) Å] that is longer than a typical S—N bond [1.603 (18) Å,Mogulanalysis; Macraeet al.(2008).J. Appl. Cryst.41, 466–470]. The bond-angle sum about sulfilimine sulfur (308.35°) reflects the trigonal–pyramidal geometry of this atom. Two of the angles are less than 100°. Despite the pyramidalization of this sulfur, there are no significant intermolecular interactions, beyond usual van der Waals contacts, in the crystal packing.

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