Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(m-Tol-yloxy)phthalonitrile.

ABSTRACT: In the mol-ecule of the title compound, C(15)H(10)N(2)O, the dihedral angle between the two benzene rings is 65.49?(9)°.

SUBMITTER: Zhang XF

PROVIDER: S-EPMC2960461 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(m-Tol-yloxy)phthalonitrile.

Zhang Xian-Fu XF Jia Dandan D Liu Qiang Q Song Aijun A

Acta crystallographica. Section E, Structure reports online 20080109 Pt 2

In the mol-ecule of the title compound, C(15)H(10)N(2)O, the dihedral angle between the two benzene rings is 65.49 (9)°. ...[more]

PMID: 21201429

Similar Datasets

2-(o-Tol-yloxy)pyrimidine.

Project description:The title compound, C(11)H(10)N(2)O, crystallizes with two mol-ecules in the asymmetric unit. The angle at the ether O atom is widened to 118.13?(15)° [117.89?(16)° for the second mol-ecule in the asymmetric unit]; the six-membered rings subtend a dihedral angle of 84.3?(1)° [87.4?(1)° in the second mol-ecule].

| S-EPMC2977185 | biostudies-literature

2-(p-Tol-yloxy)pyrimidine.

Project description:In the title compound, C(11)H(10)N(2)O, the aromatic rings make a dihedral angle of 76.3?(1)°. The C-O-C angle at the ether atom is widened to 117.79?(9)°.

| S-EPMC2977406 | biostudies-literature

2-(m-Tol-yloxy)benzoic acid.

Project description:In the crystal structure of the title compound, C(14)H(12)O(3), the mol-ecules form classical O-H?O hydrogen-bonded carb-oxy-lic acid dimers. The dihedral angle between the two rings is 80.9?(3)°.

| S-EPMC3212322 | biostudies-literature

2-(o-Tol-yloxy)benzoic acid.

Project description:In the crystal structure of the title compound, C(14)H(12)O(3), mol-ecules are linked via inter-molecular O-H?O hydrogen bonds, resulting in dimer formation. The dihedral angle between the two phenyl rings is 76.2?(2)°.

| S-EPMC3120472 | biostudies-literature

1,6-Bis(p-tol-yloxy)hexa-ne.

Project description:The title compound, C20H26O2, crystallized with one half-mol-ecule in the asymmetric unit. The whole mol-ecule is generated by inversion symmetry, with the center of inversion being situated at the mid-point of the central -CH2-CH2- bond of the bridging hexane chain. In the crystal, mol-ecules stack in columns along the b axis. C-H?? inter-actions are present within the columns.

| S-EPMC4011250 | biostudies-literature

(Z)-3-o-Tolyl-3-(p-tol-yloxy)acrylonitrile.

Project description:The title compound, C(17)H(15)NO, exists in a Z conformation. The dihedral angle between the O-bonded benzene ring and the vinyl plane is 80.97 (18)° while the dihedral angle between the rings is 80.06 (10)°. In the crystal structure, no classical hydrogen bonds occur.

| S-EPMC3393901 | biostudies-literature

3-Isopropyl-2-p-tol-yloxy-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(20)H(22)N(2)O(2)S, the central thieno-pyrimidine ring system is essentially planar, with a maximum displacement of 0.023 (2) Å. The attached cyclo-hexene ring is disordered over two possible conformations, with an occupancy ratio of 0.776 (12):0.224 (12). Neither inter-molecular hydrogen-bonding inter-actions nor π-π stacking inter-actions are present in the crystal structure. The mol-ecular conformation and crystal packing are stabilized by three intra-molecular C-H⋯O hydrogen bonds and two C-H⋯π inter-actions.

| S-EPMC2977812 | biostudies-literature

3-Phenyl-4-{3-[(p-tol-yloxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}sydnone.

Project description:In the title compound (systematic name3-phenyl-4-{3-[(p-tol-yloxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-1,2,3-oxadiazol-3-ium-5-olate), C(20)H(16)N(6)O(3)S, an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The 1,2,3-oxadiazole and 1,2,4-triazole rings are inclined to each other at an inter-planar angle of 44.13 (13)°. The phenyl ring makes an inter-planar angle of 67.40 (13)° with the attached 1,2,3-oxadiazole ring. In the crystal structure, adjacent mol-ecules are inter-connected into two-mol-ecule-thick arrays parallel to (100) via C-H⋯O and C-H⋯N hydrogen bonds. A short S⋯O contact [2.9512 (18) Å] is observed.

| S-EPMC3007576 | biostudies-literature

4-(2-Chloro-ethoxy)phthalonitrile.

Project description:In the title compound, C(10)H(7)ClN(2)O, the O and both C atoms of the chloroethoxy group are disordered over two positions, the occupancy factor of the major disorder component refining to 0.54 (2).

| S-EPMC2960126 | biostudies-literature

6-Isopropyl-3-phenyl-5-(p-tol-yloxy)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one: whole-mol-ecule disorder.

Project description:The title compound, C(20)H(19)N(5)O(2), exhibits whole-mol-ecule disorder the refined ratios of the two components being 0.57?(2):0.43?(2). In the major component, the essentially planar [maximum deviation 0.033?(17)?Å] fused pyrimidine and triazole ring system forms a dihedral angle of 10.5?(3)° with the phenyl ring, while in the minor component of disorder this angle is 27.5?(5)°. The crystal structure is stabilized by ?-? stacking inter-actions between symmetry-related triazole and pyrimidine rings, with centroid-centroid distances of 3.594?(10)?Å.

| S-EPMC2971036 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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