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Information card for entry 2239380
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| Coordinates | 2239380.cif |
|---|---|
| Structure factors | 2239380.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3a<i>R</i>*,8b<i>R</i>*)-3a,8b-Dihydroxy-1-(4-methylphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-<i>b</i>]pyrrol-4(3a<i>H</i>)-one |
|---|---|
| Formula | C19 H16 N2 O5 S |
| Calculated formula | C19 H16 N2 O5 S |
| Title of publication | (3a<i>R</i>*,8b<i>R</i>*)-3a,8b-Dihydroxy-1-(4-methylphenyl)-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.; Kumar, R. Ranjith; Jeyachandran, V.; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o279 - o280 |
| a | 10.083 ± 0.0005 Å |
| b | 10.2775 ± 0.0005 Å |
| c | 34.6579 ± 0.0017 Å |
| α | 97.54 ± 0.003° |
| β | 96.028 ± 0.003° |
| γ | 97.138 ± 0.003° |
| Cell volume | 3505.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1758 |
| Weighted residual factors for all reflections included in the refinement | 0.1876 |
| 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 | Yes |
| 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. |
2239380.cif 2239380.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239380.cif 2239380.hkl |
| 181312 | 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 2/23/93. |
2239380.cif 2239380.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. |
2239380.cif 2239380.hkl |
| 110663 | 2014-04-19 | cif/ hkl/ Adding structures of 2239380 via cif-deposit CGI script. |
2239380.cif 2239380.hkl |
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Users of the data should acknowledge the original authors of the
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