Information card for entry 7115757

Structure parameters

• Formula: C25 H22 N2 O2 S
• Calculated formula: C25 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1c2ccccc2c(C)c1Cc1c2ccccc2[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: 13.247 ± 0.003 Å
• b: 11.312 ± 0.003 Å
• c: 14.218 ± 0.004 Å
• α: 90°
• β: 109.78 ± 0.016°
• γ: 90°
• Cell volume: 2004.9 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No