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Information card for entry 2242330
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| Coordinates | 2242330.cif |
|---|---|
| Structure factors | 2242330.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole |
|---|---|
| Formula | C17 H15 N O4 S |
| Calculated formula | C17 H15 N O4 S |
| SMILES | C1Oc2c(cc3c(cn(c3c2)S(=O)(=O)c2ccc(cc2)C)C)O1 |
| Title of publication | 7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole: crystal structure and Hirshfeld analysis |
| Authors of publication | Ali, Akbar; Zukerman-Schpector, Julio; Weber Paixão, Márcio; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 184 - 188 |
| a | 15.2673 ± 0.0013 Å |
| b | 12.5337 ± 0.0009 Å |
| c | 17.6096 ± 0.0015 Å |
| α | 90° |
| β | 112.628 ± 0.003° |
| γ | 90° |
| Cell volume | 3110.3 ± 0.4 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2242330.cif 2242330.hkl |
| 205431 | 2018-01-20 | cif/ hkl/ Adding structures of 2242330 via cif-deposit CGI script. |
2242330.cif 2242330.hkl |
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Users of the data should acknowledge the original authors of the
structural data.