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Information card for entry 2242948
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| Coordinates | 2242948.cif |
|---|---|
| Structure factors | 2242948.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Phenylbutyramide |
|---|---|
| Formula | C10 H13 N O |
| Calculated formula | C10 H13 N O |
| SMILES | O=C(N)C(c1ccccc1)CC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenylbutyramide |
| Authors of publication | Rigin, Sergei; Armijo, Beatrice; Krivoshein, Arcadius V.; Fonari, Marina; Timofeeva, Tatiana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 826 - 829 |
| a | 8.575 ± 0.002 Å |
| b | 10.746 ± 0.003 Å |
| c | 9.798 ± 0.003 Å |
| α | 90° |
| β | 101.811 ± 0.003° |
| γ | 90° |
| Cell volume | 883.7 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215396 (current) | 2019-05-22 | cif/ hkl/ Adding structures of 2242948 via cif-deposit CGI script. |
2242948.cif 2242948.hkl |
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