Information card for entry 4036427

Structure parameters

• Formula: C31 H29 Br N2 O2 S
• Calculated formula: C31 H29 Br N2 O2 S
• SMILES: Brc1cccc2N([C@H]3N(S(=O)(=O)c4ccc(cc4)C)C[C@H]([C@]3(c12)C)c1ccccc1)Cc1ccccc1
• Title of publication: Palladium(II)-Catalyzed Formal [3 + 2] Cycloaddition of Aziridines with 3-Substituted Indoles: Synthesis of Enantioenriched Pyrroloindolines.
• Authors of publication: Huang, You-ming; Zheng, Chang-wu; Pan, Lu; Jin, Qiao-wen; Zhao, Gang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10710 - 10718
• a: 9.5132 ± 0.0009 Å
• b: 13.7101 ± 0.0012 Å
• c: 21.3394 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2783.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No