Crystallography Open Database

Information card for entry 4508983

Preview

Coordinates	4508983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O5
Calculated formula	C16 H23 N O5
SMILES	[O-]C(=O)CC1(CCCCC1)C[NH3+].O=C(O)c1cc(O)ccc1
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	12.8276 ± 0.0012 Å
b	25.38 ± 0.002 Å
c	9.5029 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3093.8 ± 0.5 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
179625 (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 4/50/89.	4508983.cif
97065	2014-01-29	cif/ Adding structures of 4508983, 4508984, 4508985, 4508986, 4508987 via cif-deposit CGI script.	4508983.cif