Information card for entry 7120486

Structure parameters

• Formula: C25 H22 N2 O3 S
• Calculated formula: C25 H22 N2 O3 S
• SMILES: S(=O)(=O)(N[C@@H]1[C@@](c2c3c([nH]c2)cccc3)(c2c(C1=O)cccc2)C)c1ccc(C)cc1.S(=O)(=O)(N[C@H]1[C@](c2c3c([nH]c2)cccc3)(c2c(C1=O)cccc2)C)c1ccc(C)cc1
• Title of publication: Rhodium-Catalyzed Tandem Reaction of N-Sulfonyl Triazoles and Indoles: Access to Indole-Substituted Indanones
• Authors of publication: Yuan, Hao; Gong, Jianxian; Yang, Zhen
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.2496 ± 0.0009 Å
• b: 15.4498 ± 0.0004 Å
• c: 11.5317 ± 0.0003 Å
• α: 90°
• β: 103.677 ± 0.007°
• γ: 90°
• Cell volume: 2120.53 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0514
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No