Information card for entry 7246453

Structure parameters

• Chemical name: (S)-N-(3-(2-bromo-3-fluorophenyl)-2-methylpropyl)prop-2-en-1-amine hydrochloride
• Formula: C13 H18 Br Cl F N
• Calculated formula: C13 H18 Br Cl F N
• Title of publication: Chemo-enzymatic synthesis of chiral 3-substituted tetrahydroquinolines by a sequential biocatalytic cascade and Buchwald–Hartwig cyclization
• Authors of publication: Xu, Zefei; Feng, Jinhui; Yao, Peiyuan; Wu, Qiaqing; Zhu, Dunming
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 4667 - 4673
• a: 4.8988 ± 0.0002 Å
• b: 10.7881 ± 0.0003 Å
• c: 13.7759 ± 0.0004 Å
• α: 90°
• β: 98.02 ± 0.003°
• γ: 90°
• Cell volume: 720.92 ± 0.04 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0615
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No