Crystallography Open Database

Information card for entry 1518142

Preview

Coordinates	1518142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O4
Calculated formula	C13 H10 N2 O4
SMILES	O=C1N(C(=O)c2c1cccc2)C1C(=O)NC(=O)CC1
Title of publication	Self-disproportionation of enantiomers of thalidomide and its fluorinated analogue via gravity-driven achiral chromatography: mechanistic rationale and implications
Authors of publication	Maeno, Mayaka; Tokunaga, Etsuko; Yamamoto, Takeshi; Suzuki, Toshiya; Ogino, Yoshiyuki; Ito, Emi; Shiro, Motoo; Asahi, Toru; Shibata, Norio
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1043
a	8.3156 ± 0.0003 Å
b	9.9732 ± 0.0004 Å
c	14.574 ± 0.0005 Å
α	90°
β	102.762 ± 0.002°
γ	90°
Cell volume	1178.81 ± 0.08 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93.1 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 significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1518142.cif
133096	2015-03-06	cif/ Updating files of 1518142, 1518143, 1518144, 1518145, 1518146, 1518147 Original log message: Adding full bibliography for 1518142--1518147.cif.	1518142.cif
126068	2014-10-31	cif/ Adding structures of 1518142, 1518143, 1518144, 1518145, 1518146, 1518147 via cif-deposit CGI script.	1518142.cif