Crystallography Open Database

Information card for entry 4500781

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Structure parameters

Formula	C6 H10 N2 O2
Calculated formula	C6 H10 N2 O2
SMILES	O=C1N(CCC1)CC(=O)N
Title of publication	Electron and Electrostatic Properties of Three Crystal Forms of Piracetam
Authors of publication	Chambrier, Marie-Hélène; Bouhmaida, Nouzha; Bonhomme, François; Lebègue, Sébastien; Gillet, Jean-Michel; Jelsch, Christian; Ghermani, Nour Eddine
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2528
a	6.4539 ± 0.0005 Å
b	6.3857 ± 0.0005 Å
c	16.1814 ± 0.001 Å
α	90°
β	92.057 ± 0.005°
γ	90°
Cell volume	666.45 ± 0.08 Å³
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 all reflections	0.0352
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.026
Weighted residual factors for all reflections included in the refinement	0.0273
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500781.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4500781.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500781.cif
34632	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500781 via cif-deposit CGI script.	4500781.cif