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Information card for entry 2105493
Preview
Coordinates | 2105493.cif |
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Original IUCr paper | HTML |
Formula | C8 H14 N2 O2 |
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Calculated formula | C8 H14 N2 O2 |
SMILES | C1(=O)CCCN1C(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 | 9.302 ± 0.0008 Å |
b | 11.5223 ± 0.0007 Å |
c | 8.4172 ± 0.0005 Å |
α | 90° |
β | 95.966 ± 0.007° |
γ | 90° |
Cell volume | 897.27 ± 0.11 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 | 0.2165 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.108 |
Weighted residual factors for all reflections included in the refinement | 0.1461 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.659 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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. |
2105493.cif |
88324 | 2013-09-04 | cif/ Adding structures of 2105492, 2105493, 2105494 via cif-deposit CGI script. |
2105493.cif |
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Users of the data should acknowledge the original authors of the
structural data.