Crystallography Open Database

Information card for entry 7221183

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Structure parameters

Formula	C9 H7 N3 O3
Calculated formula	C9 H7 N3 O3
SMILES	n1nc(oc1c1ccccc1)CN(=O)=O
Title of publication	On-water, Catalyst-Free and Room-temperature Construction of 2-Aryl-1,3,4-oxadiazole Derivatives from 1,1-Dichloro-2-nitroethene and Hydrazides
Authors of publication	Zhu, Fengjuan; Zou, Minming; Shao, Xusheng; Li, Z.
Journal of publication	RSC Adv.
Year of publication	2015
a	6.0311 ± 0.0009 Å
b	8.0981 ± 0.0013 Å
c	9.9218 ± 0.0016 Å
α	90.914 ± 0.003°
β	93.41 ± 0.003°
γ	109.261 ± 0.003°
Cell volume	456.33 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221183.cif
144574	2015-07-11	cif/ Adding structures of 7221183 via cif-deposit CGI script.	7221183.cif