Crystallography Open Database

Information card for entry 1519949

1519948 << 1519949 >> 1519950

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Coordinates	1519949.cif

Structure parameters

Chemical name	2-pyrrolidinone-5-carboxylic acid
Formula	C5 H7 N O3
Calculated formula	C5 H7 N O3
SMILES	C1(=O)CC[C@H](C(=O)O)N1
Title of publication	2-Pyrrolidinone-5-carboxylic acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	551
a	8.1972 ± 0.001 Å
b	14.34 ± 0.002 Å
c	14.6661 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1724 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519949.cif
137333	2015-05-26	cif/ Adding structures of 1519949 via cif-deposit CGI script.	1519949.cif