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Information card for entry 2311146
Preview
| Coordinates | 2311146.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | carbazole |
|---|---|
| Chemical name | 10-Methyl-2-oxo-4-phenyl-2,11-dihydropyrano[2,3-<i>a</i>]carbazole-3-carbonitrile |
| Formula | C23 H14 N2 O2 |
| Calculated formula | C23 H14 N2 O2 |
| SMILES | o1c(=O)c(c(c2ccc3c4cccc(c4[nH]c3c12)C)c1ccccc1)C#N |
| Title of publication | 10-Methyl-2-oxo-4-phenyl-2,11-di-hydro-pyrano[2,3-a]carbazole-3-carbo-nitrile. |
| Authors of publication | Thiruvalluvar, A.; Yamuna, E.; Archana, R.; Rajendra Prasad, K. J.; Butcher, R. J. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 6 |
| Pages of publication | o831 |
| a | 7.8659 ± 0.0001 Å |
| b | 8.5151 ± 0.0001 Å |
| c | 25.1137 ± 0.0004 Å |
| α | 90° |
| β | 98.133 ± 0.002° |
| γ | 90° |
| Cell volume | 1665.17 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311146.cif |
| 245618 | 2019-12-25 | cif/ Adding structures of 2311146 via cif-deposit CGI script. |
2311146.cif |
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Users of the data should acknowledge the original authors of the
structural data.