Information card for entry 4033601

Structure parameters

• Formula: C23 H19 Br N2 O3 S
• Calculated formula: C23 H19 Br N2 O3 S
• SMILES: Brc1c2ccccc2n(c1N(S(=O)(=O)c1ccccc1)CC(=O)c1ccccc1)C
• Title of publication: Palladium-Catalyzed Synthesis of 3-Haloindol-2-amines from 3-Diazoindolin-2-imines and Alkyl Halides.
• Authors of publication: Zhou, Yuxuan; Li, Zhenmin; Ma, Fanghui; Zhao, Chang; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6655 - 6668
• a: 11.302 ± 0.002 Å
• b: 7.7678 ± 0.001 Å
• c: 13.039 ± 0.003 Å
• α: 90°
• β: 108.99 ± 0.02°
• γ: 90°
• Cell volume: 1082.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No