Crystallography Open Database

Information card for entry 4508986

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Structure parameters

Formula	C20 H25 N O5
Calculated formula	C20 H25 N O5
SMILES	[NH3+]CC1(CC(=O)O)CCCCC1.[O-]C(=O)c1c(O)c2ccccc2cc1
Title of publication	Cocrystals and Salts of Gabapentin: pH Dependent Cocrystal Stability and Solubility
Authors of publication	Reddy, L. Sreenivas; Bethune, Sarah J.; Kampf, Jeff W.; Rodríguez-Hornedo, Naír
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	378
a	7.3565 ± 0.0006 Å
b	18.4929 ± 0.0015 Å
c	13.7524 ± 0.0011 Å
α	90°
β	101.855 ± 0.001°
γ	90°
Cell volume	1831 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	4508986.cif
179625	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 4/50/89.	4508986.cif
97065	2014-01-29	cif/ Adding structures of 4508983, 4508984, 4508985, 4508986, 4508987 via cif-deposit CGI script.	4508986.cif