Crystallography Open Database

Information card for entry 8106535

Preview

Coordinates	8106535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N5 O3 S
Calculated formula	C25 H19 N5 O3 S
SMILES	c1(ccccc1)c1cc(c2nnc(o2)SCc2ccc(cc2)N(=O)=O)n(Cc2ccccc2)n1
Title of publication	Crystal structure of 2-(1-benzyl-3-phenyl-1H-pyrazol-5-yl)-5-(4-nitrobenzylthio)-1,3,4-oxadiazole, C25H19N5O3S
Authors of publication	Huang, Xu-Wen; You, Jin-Zong; Ni, Wan-Min; Zhang, Yi-Ping; Feng, Qi; Xu, Wen-Chang; Tong, Sheng-Yue; Li, Tang-Qi; Qi, De-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	357 - 358
a	16.715 ± 0.002 Å
b	11.2677 ± 0.0015 Å
c	12.649 ± 0.0017 Å
α	90°
β	110.818 ± 0.002°
γ	90°
Cell volume	2226.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
280511 (current)	2023-01-23	cif/ Adding structures of 8106535 via cif-deposit CGI script.	8106535.cif