Crystallography Open Database

Information card for entry 4500782

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Structure parameters

Formula	C6 H12 N2 O3
Calculated formula	C6 H12 N2 O3
SMILES	C1(=O)CCCN1CC(=O)N.O
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	6.9234 ± 0.0002 Å
b	7.4453 ± 0.0002 Å
c	9.0909 ± 0.0002 Å
α	97.948 ± 0.001°
β	103.971 ± 0.001°
γ	115.797 ± 0.001°
Cell volume	393.225 ± 0.019 Å³
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	0.0296
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0274
Weighted residual factors for all reflections included in the refinement	0.028
Goodness-of-fit parameter for all reflections included in the refinement	1.35
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.	4500782.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4500782.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500782.cif
34633	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500782 via cif-deposit CGI script.	4500782.cif