Crystallography Open Database

Information card for entry 2105492

Preview

Coordinates	2105492.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H14 N2 O2
Calculated formula	C8 H14 N2 O2
SMILES	C1CCC(=O)N1C(C(=O)N)CC
Title of publication	The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam
Authors of publication	Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	371 - 378
a	9.5932 ± 0.0003 Å
b	7.8325 ± 0.0003 Å
c	11.9547 ± 0.0004 Å
α	90°
β	103.83 ± 0.003°
γ	90°
Cell volume	872.22 ± 0.05 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	0.0574
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105492.cif
88324	2013-09-04	cif/ Adding structures of 2105492, 2105493, 2105494 via cif-deposit CGI script.	2105492.cif