Crystallography Open Database

Information card for entry 4037499

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Structure parameters

Formula	C15 H12 N2 O3
Calculated formula	C15 H12 N2 O3
SMILES	N1=C(OC(=O)N1c1ccccc1)c1ccc(OC)cc1
Title of publication	1,3-Dipolar Cycloaddition of Nitrile Imine with Carbon Dioxide: Access to 1,3,4-Oxadiazole-2(3H)-ones.
Authors of publication	Guo, Chun-Xiao; Zhang, Wen-Zhen; Zhang, Ning; Lu, Xiao-Bing
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	14
Pages of publication	7637 - 7642
a	11.031 ± 0.002 Å
b	7.7855 ± 0.0015 Å
c	29.329 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2518.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037499.cif
236254	2019-11-24	cif/ Adding structures of 4037499 via cif-deposit CGI script.	4037499.cif