Information card for entry 7116855

Structure parameters

• Formula: C25 H24 N2 O2 S3
• Calculated formula: C25 H24 N2 O2 S3
• SMILES: S(=O)(=O)(N1CC[C@]2([C@@H]1N(c1ccccc21)C)C1Sc2ccccc2S1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@]2([C@H]1N(c1ccccc21)C)C1Sc2ccccc2S1)c1ccc(cc1)C
• Title of publication: Synthesis of pyrroloindolines and furoindolines via cascade dearomatization of indole derivatives with carbenium ion
• Authors of publication: Chuan Liu; Qin Yin; Li-Xin Dai; Shu-Li You
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5971
• a: 11.461 ± 0.002 Å
• b: 12.938 ± 0.003 Å
• c: 15.619 ± 0.003 Å
• α: 90°
• β: 93.48 ± 0.03°
• γ: 90°
• Cell volume: 2311.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0426
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No