Information card for entry 7158733

Structure parameters

• Formula: C27 H22 N2 O4 S
• Calculated formula: C27 H22 N2 O4 S
• SMILES: S(=O)(=O)(n1cc(c2c1nccc2)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C.O
• Title of publication: The synthesis of indole-3-carbinols (I3C) and their application to access unsymmetrical bis(3-indolyl)methanes (BIMs) bearing a quaternary sp3-carbon
• Authors of publication: Kundal, Sandip; Rana, Gopal; Kar, Abhishek; Jana, Umasish
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.6868 ± 0.001 Å
• b: 11.8781 ± 0.0014 Å
• c: 13.2771 ± 0.0015 Å
• α: 104.028 ± 0.003°
• β: 95.447 ± 0.003°
• γ: 108.651 ± 0.003°
• Cell volume: 1237 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1408
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.304
• Weighted residual factors for all reflections included in the refinement: 0.3264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No