Crystallography Open Database

Information card for entry 4509671

Preview

Coordinates	4509671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O2
Calculated formula	C16 H15 N3 O2
SMILES	O(c1ccc(c2nnn(c2)c2ccccc2OC)cc1)C
Title of publication	Intramolecular Six-Membered and Three-Center C−H···O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles
Authors of publication	Zhu, Yuan-Yuan; Wang, Gui-Tao; Wang, Ren-Xiao; Li, Zhan-Ting
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4778
a	13.0874 ± 0.0016 Å
b	7.4431 ± 0.0009 Å
c	14.9811 ± 0.0018 Å
α	90°
β	108.472 ± 0.002°
γ	90°
Cell volume	1384.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179632 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/96.	4509671.cif
97435	2014-01-29	cif/ Adding structures of 4509670, 4509671, 4509672, 4509673, 4509674, 4509675, 4509676, 4509677 via cif-deposit CGI script.	4509671.cif