Crystallography Open Database

Information card for entry 7053757

Preview

Coordinates	7053757.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gabapentin
Formula	C9 H17 N O2
Calculated formula	C9 H17 N O2
SMILES	C1(CCCCC1)(CC(=O)[O-])C[NH3+]
Title of publication	Polymorphic gabapentin: thermal behaviour, reactivity and interconversion of forms in solution and solid-state
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Rubini, Katia; Polito, Marco; Brescello, Roberto; Cotarca, Livius; Duarte, M. Teresa; André, Vânia; Piedade, M. Fátima M.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	10
Pages of publication	1788
a	30.582 ± 0.009 Å
b	5.932 ± 0.003 Å
c	10.915 ± 0.003 Å
α	90°
β	108.31 ± 0.02°
γ	90°
Cell volume	1879.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
180091 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37.	7053757.cif
96608	2014-01-29	cif/ Adding structures of 7053755, 7053756, 7053757 via cif-deposit CGI script.	7053757.cif