Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis[3-(2H-benzotriazol-2-yl)-2-(prop-2-yn-yloxy)-5-(2,4,4-trimethyl-pentan-2-yl)phen-yl]methane.

ABSTRACT: In the title compound, C(47)H(54)N(6)O(2), the C-C-C bond angle between the rings is 108.40 (13)°. One aryl ring aligned at 38.5 (1)° with respect to the N-heterocyclic substituent and the other at 56.0 (1)° with respect to its substituent. In the crystal, adjacent mol-ecules are linked by C-H⋯N hydrogen bonds, forming a chain extending along the a axis.

SUBMITTER: Qadri T

PROVIDER: S-EPMC3051933 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis[3-(2H-benzotriazol-2-yl)-2-(prop-2-yn-yloxy)-5-(2,4,4-trimethyl-pentan-2-yl)phen-yl]methane.

Qadri Tahir T Anis Itrat I Shah M R MR Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20110226 Pt 3

In the title compound, C(47)H(54)N(6)O(2), the C-C-C bond angle between the rings is 108.40 (13)°. One aryl ring aligned at 38.5 (1)° with respect to the N-heterocyclic substituent and the other at 56.0 (1)° with respect to its substituent. In the crystal, adjacent mol-ecules are linked by C-H⋯N hydrogen bonds, forming a chain extending along the a axis. ...[more]

PMID: 21522477

Similar Datasets

2-(2H-Benzotriazol-2-yl)-6-[(dicyclo-hexyl-amino)-meth-yl]-4-(2,4,4-trimethyl-pentan-2-yl)phenol.

Project description:In the title mol-ecule, C(33)H(48)N(4)O, the dihedral angle between the mean planes of the benzotriazole ring system [maximun deviation = 0.038 (2) Å] and the phenol ring is 16.6 (2)°. There is an intra-molecular O-H⋯N hydrogen bond between the phenol and benzotriazole groups.

| S-EPMC3470316 | biostudies-literature

Dimethyl 2,2'-({2,2'-methyl-enebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethyl-pentan-2-yl)-2,1-phenyl-ene]}di-oxy)diacetate.

Project description:The asymmetric unit of the title compound, C(47)H(58)N(6)O(6), comprises three independent mol-ecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The mol-ecule is a di(ar-yl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the mol-ecule having the disordered tert-butyl group, the aryl rings make an angle of 115.3 (2)° at the methyl-ene carbon; one aryl ring is aligned at 42.0 (1)° with respect to the N-heterocyclic substituent and the other at 48.7 (1)° with respect to its substituent. The two ordered mol-ecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two mol-ecules differ [52.7 (1) and 61.7 (1)°, and 29.1 (1) and 58.5 (1)°].

| S-EPMC3052126 | biostudies-literature

4,4'-Bis(prop-2-yn-yloxy)biphen-yl.

Project description:The title compound, C(18)H(14)O(2), crystallizes with one half-mol-ecule in the asymmetric unit. The mol-ecule lies on an inversion center, located at the mid-point of the central C-C bond. As a result, the benzene rings are coplanar. No classical hydrogen bonds or stacking inter-actions are observed in the crystal structure.

| S-EPMC2915354 | biostudies-literature

N-[4-(Prop-2-yn-yloxy)phen-yl]maleimide.

Project description:In the title compound, C(13)H(9)NO(3), the dihedral angle between the benzene and maleimide rings is 64.1 (2)°. In the crystal structure, mol-ecules interact via C-H⋯O inter-actions.

| S-EPMC2967977 | biostudies-literature

2,2'-Bis(prop-2-yn-yloxy)-1,1'-binaphth-yl.

Project description:In the title compound, C(26)H(18)O(2), the mol-ecule is located on a twofold rotation axis. The two naphthyl ring planes in the mol-ecule are nearly perpendicular to each other [dihedral angle = 82.42 (1)°. No classical hydrogen bonds or aromatic π-π stacking inter-actions were observed.

| S-EPMC2915361 | biostudies-literature

2-(2-Hy-droxy-propan-2-yl)-6-(prop-2-yn-yloxy)-1-benzofuran-3(2H)-one.

Project description:In the title compound, C14H14O4, the prop-2-yn-yloxy O-C-C C plane [maximum deviation = 0.0116 (12) Å] forms a dihedral angle of 78.44 (9)° with the benzofuran-3(2H)-one ring system. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming a tape along the a-axis direction. C-H⋯O inter-actions are observed between the tapes.

| S-EPMC3588975 | biostudies-literature

9,9-Bis[4-(prop-2-yn-yloxy)phen-yl]-9H-fluorene.

Project description:In the title compound, C(31)H(22)O(2), the bond angle at the C atom belonging to the five-membered ring of the fluorene system is opened to 112.64 (12)°. The two benzene rings are twisted with respect to the fluorene ring system at dihedral angles of 72.81 (6) and 81.83 (6)°. One C(ar-yl)-O-C-C fragment is extended, with a C-O-C-C torsion angle of -178.77 (13)°, but the other C(ar-yl)-O-C-C fragment is bent, with a C-O-C-C torsion angle of 64.78 (19)°. Inter-molecular weak C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC3007235 | biostudies-literature

4-[3-(2H-Benzotriazol-2-yl)prop-oxy]-3-methoxy-benzaldehyde.

Project description:In the title compound, C(17)H(17)N(3)O(3), the 3-methoxy-benzalde-hyde group and the benzotriazole fragment are connected through a flexible oxypropyl chain. The O-C-C-C torsion angle in the central link is -63.9?(2)°, while the plane of the benzene ring of the 3-methoxy-benzaldehyde substituent forms a dihedral angle of 56.4?(4)° with the benzotriazole plane.

| S-EPMC2979564 | biostudies-literature

3-(3-Nitro-phen-yl)-1-[4-(prop-2-yn-yloxy)phen-yl]prop-2-en-1-one.

Project description:The structure of the title compound, C18H13NO4, shows that the whole mol-ecule is almost planar but with a dihedral angle between the two phenyl rings of 19.22 (5)°. The mol-ecules are linked by C-H⋯O inter-actions, forming sheets in the (21) plane.

| S-EPMC9638063 | biostudies-literature

2,3-Bis(prop-2-yn-yloxy)naphthalene.

Project description:In the crystal structure of the title compound, C(16)H(12)O(2), no classical hydrogen bonds or aromatic π-π stacking inter-actions were observed. The mol-ecules are linked into a three-dimensional framework by a combination of C-H⋯O and C-H⋯π(arene) hydrogen bonds.

| S-EPMC2960027 | 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