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Information card for entry 2105494
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Coordinates | 2105494.cif |
---|---|
Original IUCr paper | HTML |
Formula | C8 H16 N2 O3 |
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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 Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2105494.html
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Users of the data should acknowledge the original authors of the
structural data.