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Information card for entry 2239595
Preview
| Coordinates | 2239595.cif |
|---|---|
| Structure factors | 2239595.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Bromomethyl-4-methoxy-2-(2-nitrophenyl)-9-phenylsulfonyl-9<i>H</i>-carbazole |
|---|---|
| Formula | C26 H19 Br N2 O5 S |
| Calculated formula | C26 H19 Br N2 O5 S |
| SMILES | c12ccccc1c1c(cc(c(c1OC)CBr)c1ccccc1N(=O)=O)n2S(=O)(=O)c1ccccc1 |
| Title of publication | 3-Bromomethyl-4-methoxy-2-(2-nitrophenyl)-9-phenylsulfonyl-9<i>H</i>-carbazole |
| Authors of publication | Gopinath, S.; Sethusankar, K.; Saravanan, Velu; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o707 - o708 |
| a | 10.3176 ± 0.0004 Å |
| b | 14.4431 ± 0.0006 Å |
| c | 15.4901 ± 0.0006 Å |
| α | 90° |
| β | 92.329 ± 0.002° |
| γ | 90° |
| Cell volume | 2306.4 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1004 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239595.cif 2239595.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239595.cif 2239595.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239595.cif 2239595.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239595.cif 2239595.hkl |
| 114415 | 2014-05-24 | cif/ hkl/ Adding structures of 2239595 via cif-deposit CGI script. |
2239595.cif 2239595.hkl |
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Users of the data should acknowledge the original authors of the
structural data.