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Information card for entry 7155011
Preview
| Coordinates | 7155011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Benzimidazoindoloindolol |
|---|---|
| Formula | C35 H28 Cl3 N3 O5 S2 |
| Calculated formula | C35 H28 Cl3 N3 O5 S2 |
| SMILES | c1cccc2[C@@]3([C@@]4(N(c5c3cccc5)c3ccccc3N4S(=O)(=O)c3ccc(cc3)C)N(c12)S(=O)(=O)c1ccc(cc1)C)O.C(Cl)(Cl)Cl.c1cccc2[C@]3([C@]4(N(c5c3cccc5)c3ccccc3N4S(=O)(=O)c3ccc(cc3)C)N(c12)S(=O)(=O)c1ccc(cc1)C)O.C(Cl)(Cl)Cl |
| Title of publication | Iodine mediated intramolecular C2-amidative cyclization of indoles: a facile access to indole fused tetracycles. |
| Authors of publication | Badigenchala, Sindhura; Rajeshkumar, Venkatachalam; Sekar, Govindasamy |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2297 - 2305 |
| a | 10.1831 ± 0.0002 Å |
| b | 17.6304 ± 0.0004 Å |
| c | 18.6382 ± 0.0005 Å |
| α | 90° |
| β | 92.2453 ± 0.0011° |
| γ | 90° |
| Cell volume | 3343.59 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155011.cif |
| 177604 | 2016-03-05 | cif/ Adding structures of 7155011 via cif-deposit CGI script. |
7155011.cif |
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Users of the data should acknowledge the original authors of the
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