Crystallography Open Database

Information card for entry 4506722

Preview

Coordinates	4506722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O8
Calculated formula	C13 H16 N2 O8
SMILES	C(=O)(CN1C(=O)C[C@@H](C1)O)N.C(=O)(c1cc(c(c(c1)O)O)O)O
Title of publication	Enhancing the Hygroscopic Stability ofS-Oxiracetam via Pharmaceutical Cocrystals
Authors of publication	Wang, Zi-Zhou; Chen, Jia-Mei; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4562
a	12.46022 ± 0.00013 Å
b	8.87772 ± 0.00008 Å
c	12.73088 ± 0.00012 Å
α	90°
β	103.052 ± 0.001°
γ	90°
Cell volume	1371.88 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179603 (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 4/50/67.	4506722.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506722.cif
71780	2013-01-21	cif/ Adding structures of 4506722 via cif-deposit CGI script.	4506722.cif