Information card for entry 7246454

Structure parameters

• Chemical name: (S)-N-(3-(2-bromo-3-methylphenyl)-2-methylpropyl)prop-2-en-1-amine hydrochloride
• Formula: C14 H21 Br Cl N
• Calculated formula: C14 H21 Br Cl N
• SMILES: Brc1c(C)cccc1C[C@@H](C[NH2+]CC=C)C.[Cl-]
• 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: 4.9604 ± 0.0002 Å
• b: 10.8195 ± 0.0004 Å
• c: 29.3754 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1576.55 ± 0.1 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No