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Information card for entry 1543089
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| Coordinates | 1543089.cif |
|---|---|
| Structure factors | 1543089.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-(2-Hydroxybenzoyl)-2-(1<i>H</i>-indol-3-yl)pyridine-3-carbonitrile |
|---|---|
| Formula | C21 H13 N3 O2 |
| Calculated formula | C21 H13 N3 O2 |
| SMILES | c1c(c2c(cccc2)[nH]1)c1c(cc(cn1)C(=O)c1c(cccc1)O)C#N |
| Title of publication | 5-(2-Hydroxybenzoyl)-2-(1<i>H</i>-indol-3-yl)pyridine-3-carbonitrile |
| Authors of publication | Ezhilarasi, K. S.; Poomathi, Nataraj; Perumal, P. T.; Vasanthi, R.; Usha, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160586 |
| a | 12.4764 ± 0.0006 Å |
| b | 7.8471 ± 0.0003 Å |
| c | 16.7265 ± 0.0008 Å |
| α | 90° |
| β | 90.478 ± 0.002° |
| γ | 90° |
| Cell volume | 1637.53 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.57 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182050 (current) | 2016-04-13 | cif/ hkl/ Adding structures of 1543089 via cif-deposit CGI script. |
1543089.cif 1543089.hkl |
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Users of the data should acknowledge the original authors of the
structural data.