Crystallography Open Database

Information card for entry 4500746

Preview

Coordinates	4500746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O2
Calculated formula	C12 H14 N2 O2
SMILES	[C@]1(C(=O)NC(=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	24.5078 ± 0.0015 Å
b	6.2205 ± 0.0004 Å
c	7.2839 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1110.44 ± 0.12 Å³
Cell temperature	569 ± 2 K
Ambient diffraction temperature	569 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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.	4500746.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500746.cif
34620	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500746, 4500747 via cif-deposit CGI script.	4500746.cif