Information card for entry 7115758

Structure parameters

• Formula: C31 H26 N2 O2 S
• Calculated formula: C31 H26 N2 O2 S
• SMILES: S(=O)(=O)(Nc1ccccc1C(C#Cc1ccccc1)(C)c1c2ccccc2[nH]c1)c1ccc(cc1)C
• Title of publication: Copper-catalyzed tandem annulation/arylation for the synthesis of diindolylmethanes from propargylic alcohols
• Authors of publication: Hui Li; Xiaoxun Li; Hao-Yuan Wang; Gabrielle N. Winston-McPherson; Hao-miao Julie Geng; Ilia A. Guzei; Weiping Tang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12293
• a: 14.1262 ± 0.0011 Å
• b: 9.3818 ± 0.0005 Å
• c: 20.2526 ± 0.0008 Å
• α: 90°
• β: 108.247 ± 0.005°
• γ: 90°
• Cell volume: 2549.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No