Crystallography Open Database

Information card for entry 4508153

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Structure parameters

Formula	C8 H12 N2 O3
Calculated formula	C8 H12 N2 O3
SMILES	c1(CCC(=O)O)nnc(C(C)C)o1
Title of publication	1,3,4-Oxadiazoles for Crystal Engineering. Convenient Synthesis and Self-Assembly: Nonchiral Chains versus Chiral Helices
Authors of publication	Gutov, Oleksii V.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3953
a	9.8937 ± 0.0006 Å
b	10.9771 ± 0.0008 Å
c	17.1409 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1861.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0635
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508153.cif
179617	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 4/50/81.	4508153.cif
88850	2013-10-09	cif/ Adding structures of 4508153 via cif-deposit CGI script.	4508153.cif