Information card for entry 4033600

Structure parameters

• Formula: C19 H19 Br N2 O2 S
• Calculated formula: C19 H19 Br N2 O2 S
• SMILES: Brc1c2ccccc2n(c1N(S(=O)(=O)c1ccccc1)CC(=C)C)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: 8.3761 ± 0.0004 Å
• b: 9.1695 ± 0.0005 Å
• c: 12.8814 ± 0.0007 Å
• α: 76.433 ± 0.005°
• β: 81.845 ± 0.004°
• γ: 76.422 ± 0.005°
• Cell volume: 930.91 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No