Crystallography Open Database

Information card for entry 2105494

Preview

Coordinates	2105494.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H16 N2 O3
Calculated formula	C8 H16 N2 O3
SMILES	C1(=O)CCCN1C(C(=O)N)CC.O
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	7.2006 ± 0.0005 Å
b	7.9639 ± 0.0005 Å
c	9.5468 ± 0.0006 Å
α	85.293 ± 0.005°
β	76.031 ± 0.006°
γ	70.023 ± 0.006°
Cell volume	499.3 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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.	2105494.cif
88324	2013-09-04	cif/ Adding structures of 2105492, 2105493, 2105494 via cif-deposit CGI script.	2105494.cif