Crystallography Open Database

Information card for entry 4506724

Preview

Coordinates	4506724.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Oxi34dhBA
Formula	C13 H16 N2 O7
Calculated formula	C13 H16 N2 O7
SMILES	C(=O)(CN1C[C@H](CC1=O)O)N.C(=O)(c1cc(c(cc1)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	22.2113 ± 0.0006 Å
b	6.0673 ± 0.0002 Å
c	11.2292 ± 0.0003 Å
α	90°
β	112.595 ± 0.003°
γ	90°
Cell volume	1397.12 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.5418 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.	4506724.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506724.cif
71782	2013-01-21	cif/ Adding structures of 4506724 via cif-deposit CGI script.	4506724.cif