Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241080
Preview
| Coordinates | 2241080.cif |
|---|---|
| Structure factors | 2241080.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-phenyl-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carboxylate |
|---|---|
| Formula | C27 H21 N O4 S |
| Calculated formula | C27 H21 N O4 S |
| SMILES | c1(ccccc1)S(=O)(=O)n1c2ccccc2c2cc(c(cc12)c1ccccc1)C(=O)OCC |
| Title of publication | Crystal structure of ethyl 2-phenyl-9-phenylsulfonyl-9<i>H</i>-carbazole-3-carboxylate |
| Authors of publication | Umadevi, M.; Raju, P.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o725 - o726 |
| a | 13.7655 ± 0.0008 Å |
| b | 7.8207 ± 0.0004 Å |
| c | 20.95 ± 0.0012 Å |
| α | 90° |
| β | 94.054 ± 0.002° |
| γ | 90° |
| Cell volume | 2249.7 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1076 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241080.cif 2241080.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241080.cif 2241080.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241080.cif 2241080.hkl |
| 158334 | 2015-09-26 | cif/ hkl/ Adding structures of 2241080 via cif-deposit CGI script. |
2241080.cif 2241080.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.