Information card for entry 4033907

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: C1=C[C@H]2C[C@H]3[C@]41c1c(CN3C[C@@H]4O2)cc2OCOc2c1.C1=C[C@@H]2C[C@@H]3[C@@]41c1c(CN3C[C@H]4O2)cc2OCOc2c1
• 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: 7.0347 ± 0.0002 Å
• b: 9.4014 ± 0.0002 Å
• c: 10.0921 ± 0.0003 Å
• α: 88.6579 ± 0.0018°
• β: 77.6969 ± 0.0014°
• γ: 69.8404 ± 0.0018°
• Cell volume: 611.26 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No