Information card for entry 4036788

Structure parameters

• Formula: C31.5 H24.5 Br N2.5 O3.5 S
• Calculated formula: C31.5 H24.5 Br N2.5 O3.5 S
• SMILES: Brc1ccc(C(=O)C(=C\2C(=O)Nc3c2cccc3)\Sc2c([nH]c3c2cccc3)c2ccccc2)cc1.N(C=O)(C)C.O
• Title of publication: I₂-Catalyzed sulfenylation of indoles and pyrroles using triethylammonium thiolates as sulfenylating agents.
• Authors of publication: Fan, Wei; Yang, Zhen; Jiang, Bo; Li, Guigen
• Journal of publication: Organic chemistry frontiers : an international journal of organic chemistry
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1091 - 1102
• a: 12.3295 ± 0.0011 Å
• b: 13.0067 ± 0.0012 Å
• c: 18.5167 ± 0.0016 Å
• α: 82.403 ± 0.002°
• β: 75.715 ± 0.001°
• γ: 70.487 ± 0.001°
• Cell volume: 2708.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2123
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No