Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240349
Preview
| Coordinates | 2240349.cif |
|---|---|
| Structure factors | 2240349.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)(phenyl)methanone |
|---|---|
| Formula | C22 H16 Br N O3 S |
| Calculated formula | C22 H16 Br N O3 S |
| SMILES | c1(ccccc1)S(=O)(=O)n1c2ccccc2c(c1CBr)C(=O)c1ccccc1 |
| Title of publication | Crystal structure of (2-bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)(phenyl)methanone |
| Authors of publication | Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o86 - o87 |
| a | 10.3629 ± 0.0005 Å |
| b | 13.4156 ± 0.0007 Å |
| c | 14.1777 ± 0.0008 Å |
| α | 90° |
| β | 92.864 ± 0.002° |
| γ | 90° |
| Cell volume | 1968.59 ± 0.18 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1051 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
2240349.cif 2240349.hkl |
| 181903 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240349.cif 2240349.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240349.cif 2240349.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240349.cif 2240349.hkl |
| 129342 | 2015-01-04 | cif/ hkl/ Adding structures of 2240349 via cif-deposit CGI script. |
2240349.cif 2240349.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.