Crystallography Open Database

Information card for entry 4503247

Preview

Coordinates	4503247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H19 N O6
Calculated formula	C10 H18 N O4
Title of publication	An Alternate Crystal Form of Gabapentin: A Cocrystal with Oxalic Acid
Authors of publication	Wenger, Mazal; Bernstein, Joel
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1595
a	6.15 ± 0.003 Å
b	8.276 ± 0.004 Å
c	21.434 ± 0.01 Å
α	90°
β	94.388 ± 0.009°
γ	90°
Cell volume	1087.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
179563 (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 4/50/32.	4503247.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503247.cif
41441	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503247 via cif-deposit CGI script.	4503247.cif