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Information card for entry 2105494
Preview
| Coordinates | 2105494.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105494.cif |
| 176768 | 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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.