Crystallography Open Database

Information card for entry 4500747

Preview

Coordinates	4500747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N2 O3
Calculated formula	C12 H16 N2 O3
SMILES	O.O=C1NC(C(=O)N1)(c1ccc(cc1)CC)C
Title of publication	Crystal Structures, Dehydration Mechanism, and Chiral Discrimination in the Solid State of a Hydantoin Derivative
Authors of publication	Amharar, Youness; Petit, Samuel; Sanselme, Morgane; Cartigny, Yohann; Petit, Marie-Noëlle; Coquerel, Gérard
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2453
a	15.774 ± 0.01 Å
b	6.181 ± 0.004 Å
c	16.277 ± 0.008 Å
α	90°
β	126.02 ± 0.04°
γ	90°
Cell volume	1283.6 ± 1.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179538 (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 4/50/07.	4500747.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500747.cif
34620	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500746, 4500747 via cif-deposit CGI script.	4500747.cif