Information card for entry 7155011

Structure parameters

• 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 ų
• 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