Information card for entry 4033912

Structure parameters

• Formula: C15 H18 Br N
• Calculated formula: C15 H18 Br N
• SMILES: C1(=CCCC[C@H]1N[C@H]1CCc2ccccc12)Br
• Title of publication: Application of Electrocyclic Ring-Opening and Desymmetrizing Nucleophilic Trappings of meso-6,6-Dibromobicyclo[3.1.0]hexanes to Total Syntheses of Crinine and Haemanthamine Alkaloids.
• Authors of publication: Lan, Ping; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3431 - 3466
• a: 8.2756 ± 0.0002 Å
• b: 11.1263 ± 0.0004 Å
• c: 14.685 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1352.15 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No