Information card for entry 4033914

Structure parameters

• Formula: C8 H9 Br F3 N O
• Calculated formula: C8 H9 Br F3 N O
• SMILES: BrC1=CCCC[C@H]1NC(=O)C(F)(F)F
• 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: 5.0292 ± 0.0008 Å
• b: 7.7369 ± 0.0011 Å
• c: 13.795 ± 0.002 Å
• α: 101.537 ± 0.006°
• β: 91.971 ± 0.009°
• γ: 107.637 ± 0.008°
• Cell volume: 498.6 ± 0.13 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections: 0.2574
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No