Crystallography Open Database

Information card for entry 4508154

Preview

Coordinates	4508154.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)propanoic acid
Formula	C8 H10 N2 O3
Calculated formula	C8 H10 N2 O3
SMILES	C(Cc1oc(C2CC2)nn1)C(=O)O
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	5.088 ± 0.0002 Å
b	11.8516 ± 0.0004 Å
c	14.0429 ± 0.0005 Å
α	90°
β	95.921 ± 0.002°
γ	90°
Cell volume	842.28 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179617 (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 4/50/81.	4508154.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4508154.cif
88852	2013-10-09	cif/ Adding structures of 4508154 via cif-deposit CGI script.	4508154.cif