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Information card for entry 1551655
Preview
| Coordinates | 1551655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Cyano-N-cyclohexylacetamide |
|---|---|
| Formula | C9 H14 N2 O |
| Calculated formula | C9 H14 N2 O |
| SMILES | O=C(NC1CCCCC1)CC#N |
| Title of publication | Crystal Structure of 2-Cyano-N-cyclohexylacetamide |
| Authors of publication | Sharma, Preetika; Anthal, Sumati; Prakash, V.; Vasu; Gupta, Vivek K.; Kant, Rajni |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2014 |
| Journal volume | 30 |
| Pages of publication | 17 |
| a | 12.057 ± 0.002 Å |
| b | 4.7671 ± 0.0008 Å |
| c | 16.327 ± 0.004 Å |
| α | 90° |
| β | 96.5 ± 0.02° |
| γ | 90° |
| Cell volume | 932.4 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.112 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.2067 |
| Weighted residual factors for all reflections included in the refinement | 0.2316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551655.cif |
| 291258 | 2024-04-17 | Updated bibliographic information in entry 1551655. |
1551655.cif |
| 216266 | 2019-06-20 | cif/ Adding structures of 1551655 via cif-deposit CGI script. |
1551655.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.