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Information card for entry 8107137
Preview
| Coordinates | 8107137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N2 O |
|---|---|
| Calculated formula | C13 H14 N2 O |
| SMILES | OC1N(Cc2ccccc2)C=C(CC1)C#N |
| Title of publication | Crystal structure of 1-benzyl-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carbonitrile, C13H14N2O |
| Authors of publication | Zhong, Qi-Di; Zhu, Hao; Bai, Shao-Fei; Yan, Hong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1177 - 1178 |
| a | 9.933 ± 0.002 Å |
| b | 22.12 ± 0.006 Å |
| c | 10.487 ± 0.003 Å |
| α | 90° |
| β | 90.16 ± 0.007° |
| γ | 90° |
| Cell volume | 2304.2 ± 1 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283610 (current) | 2023-05-09 | cif/ Adding structures of 8107137 via cif-deposit CGI script. |
8107137.cif |
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Users of the data should acknowledge the original authors of the
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