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Information card for entry 2238953
Preview
| Coordinates | 2238953.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-1-(4-methoxyphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one |
|---|---|
| Formula | C19 H16 N2 O6 S |
| Calculated formula | C19 H16 N2 O6 S |
| SMILES | [C@@]12([C@@](C(=C(N2c2ccc(cc2)OC)SC)N(=O)=O)(C(=O)c2c1cccc2)O)O.[C@]12([C@](C(=C(N2c2ccc(cc2)OC)SC)N(=O)=O)(C(=O)c2c1cccc2)O)O |
| Title of publication | (3a<i>R</i>,8b<i>R</i>)-3a,8b-Dihydroxy-1-(4-methoxyphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one |
| Authors of publication | Nagalakshmi, R. A.; Suresh, J.; Jeyachandran, V.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1849 - o1850 |
| a | 13.6601 ± 0.0007 Å |
| b | 8.5782 ± 0.0005 Å |
| c | 15.2373 ± 0.0008 Å |
| α | 90° |
| β | 97.684 ± 0.003° |
| γ | 90° |
| Cell volume | 1769.46 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238953.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238953.cif |
| 92413 | 2014-01-12 | cif/ Adding structures of 2238953 via cif-deposit CGI script. |
2238953.cif |
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