Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diphenyl-methyl isothio-cyanate.

ABSTRACT: The asymmetric unit of the title compound, C(14)H(11)NS, contains two mol-ecules in which the dihedral angles between the phenyl rings are 77.23?(7) and 86.30?(7)°. No aromatic ?-? stacking inter-actions are observed.

SUBMITTER: Zhao PH

PROVIDER: S-EPMC3275065 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diphenyl-methyl isothio-cyanate.

Zhao Pei-Hua PH Liu Jun-Jie JJ Zhang Mei M Zhao Gui-Zhe GZ Liu Ya-Qing YQ

Acta crystallographica. Section E, Structure reports online 20120114 Pt 2

The asymmetric unit of the title compound, C(14)H(11)NS, contains two mol-ecules in which the dihedral angles between the phenyl rings are 77.23 (7) and 86.30 (7)°. No aromatic π-π stacking inter-actions are observed. ...[more]

PMID: 22347010

Similar Datasets

2-Methyl-benzimidazolium thio-cyanate.

Project description:In the crystal structure of the title compound, C(8)H(9)N(2) (+)·SCN(-), the nearly planar 2-methyl-benzimidazolium cation [r.m.s. deviation = 0.0123?(4)?Å] is perpendicular to a mirror plane and the methyl H atoms are disordered about the mirror plane with equal occupancies. The thio-cyanate anion also lies on a mirror plane. N-H?N hydrogen bonds link the components into an infinite chain along the b axis.

| S-EPMC3009281 | biostudies-literature

Diphenyl-methyl benzoate.

Project description:In the title mol-ecule, C20H16O2, the dihedral angle between the phenyl rings of the diphenyl-methyl group is 68.3?(2)°. The benzoate group is essentially planar, with a maximum deviation of 0.017?(2)?Å for the carbonyl O atom, and the two phenyl rings are twisted by 27.5?(4) and 85.6?(9)° from this plane. In the crystal, weak C-H?O hydrogen bonds link mol-ecules along [100].

| S-EPMC3588375 | biostudies-literature

Diphenyl (methyl-amido)-phosphate.

Project description:The N-H bond in the title compound, C(13)H(14)NO(3)P, is syn-oriented relative to the P=O bond. The N atom deviates somewhat from planarity, the sum of the bond angles being 353.3°. The P atom has a distorted tetra-hedral coordination; its bond angles are in the range 93.96?(5)-116.83?(6)°. In the crystal, mol-ecules form centrosymmetric dimers through P=O?H-N hydrogen bonds.

| S-EPMC3470308 | biostudies-literature

2-Methyl-benzimidazolium thio-cyanate-2-methyl-benzimidazole (1/1).

Project description:In the crystal structure of the title compound, C(8)H(9)N(2) (+)·SCN(-)·C(8)H(8)N(2), the three components are linked by inter-molecular N-H?N and N-H?S hydrogen bonds into infinite chains along the c axis.

| S-EPMC3008113 | biostudies-other

S-Benzyl-isothio-uronium nitrate.

Project description:In the crystal structure of the title compound, C(8)H(11)N(2)S(+)·NO(3) (-), cations and anions are linked by inter-molecular N-H?O hydrogen bonds, forming one-dimensional chains along [110].

| S-EPMC2960628 | biostudies-literature

N'-Diphenyl-methyl-ene-2-hydroxy-benzohydrazide.

Project description:The title compound, C(20)H(16)N(2)O(2), was synthesized by the reaction of 2-hydroxy-benzohydrazide with diphenyl-methanone. The dihedral angle between the phenyl rings is 76.28?(11)°. The amino H atom is involved in an intra-molecular N-H?O hydrogen bond. In the crystal structure, the hydr-oxy groups and carbonyl O atoms form inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into chains running along the b axis.

| S-EPMC2971161 | biostudies-literature

rac-2-Methyl-amino-1,2-diphenyl-ethanol.

Project description:The dihedral angle between the two phenyl rings in the title compound, C(15)H(17)NO, is 52.9?(1)°. In the crystal, the mol-ecules are connected by O-H?N hydrogen bonds into centrosymmetric dimers. The amino H atom is not involved in hydrogen bonding.

| S-EPMC3275238 | biostudies-literature

N-(Diphenyl-carbamothio-yl)-3-methyl-benzamide.

Project description:The synthesis of the title compound, C(21)H(18)N(2)OS, involves the reaction of 3-methyl-benzoyl chloride with potassium thio-cyanate in dry acetone followed by condensation of the 3-methyl-benzoyl isothio-cyanate with diphenyl-amine. The carbonyl [C-O = 1.215?(2)?Å] and thio-carbonyl [C-S = 1.6721?(17)?Å] distances indicate that these correspond to double bonds. The short C-N bonds at the center of the mol-ecule reveal the effects of resonance in this part of the mol-ecule. The conformation of the mol-ecule with respect to the thio-carbonyl and carbonyl groups is twisted. The 3-methyl-phenyl and two phenyl rings are also twisted, with dihedral angles of 75.67?(9) and 14.91?(9)°. The phenyl rings are rotated out of the mean plane of the N-C-S-N atoms by 66.87?(8) and 78.40?(9)°. Pairs of mol-ecules are linked into centrosymmetric dimers via inter-molecular N-H?S inter-actions and a C-H?O link also occurs. The dimers are stacked along the a axis.

| S-EPMC2968335 | biostudies-literature

3-(Diphenyl-methyl-idene)indolin-2-one.

Project description:The title mol-ecule, C(21)H(15)NO, has an indoline-2-one and two benzene substituent groups which are arranged in a propeller-like fashion around the central C atom. The dihedral angle between the two benzene rings is 73.32?(16)° and those between the benzene rings and the indoline-2-one group are 76.54?(14) and 67.69?(14)°. In the crystal, there is an inter-molecular N-H?O hydrogen-bonding inter-action, which links the mol-ecules into chains extending along c.

| S-EPMC3213540 | biostudies-literature

6-Methyl-2,7-diphenyl-1,4-diazepan-5-one.

Project description:The title compound, C(18)H(20)N(2)O, crystallizes with two mol-ecules in the asymmetric unit. The seven-membered ring in both mol-ecules adopts a distorted chair conformation. The dihedral angles between the phenyl rings are 43.2?(1) and 54.7?(1)° in the two mol-ecules. The crystal packing features N-H?O and weak N-H?? and C-H?? inter-actions.

| S-EPMC2971804 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data