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Information card for entry 2238907
Preview
| Coordinates | 2238907.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-Oxoazepan-3-yl)cyclohexanecarboxamide |
|---|---|
| Formula | C13 H22 N2 O2 |
| Calculated formula | C13 H22 N2 O2 |
| SMILES | N(C(=O)C1CCCCC1)C1C(=O)NCCCC1 |
| Title of publication | <i>N</i>-(2-Oxo-2,3,4,5,6,7-hexahydro-1<i>H</i>-azepin-3-yl)cyclohexanecarboxamide |
| Authors of publication | Chunjuan, Shi; Zhao, Yang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1837 |
| a | 5.007 ± 0.001 Å |
| b | 11.642 ± 0.002 Å |
| c | 12.739 ± 0.003 Å |
| α | 63.66 ± 0.03° |
| β | 82.69 ± 0.03° |
| γ | 82.75 ± 0.03° |
| Cell volume | 658 ± 0.3 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 | 0.0953 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1576 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238907.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238907.cif |
| 92300 | 2014-01-12 | cif/ Adding structures of 2238907 via cif-deposit CGI script. |
2238907.cif |
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Users of the data should acknowledge the original authors of the
structural data.