Information card for entry 4036822

Structure parameters

• Formula: C23 H36 I N O
• Calculated formula: C23 H36 I N O
• SMILES: C1[C@H]([C@H]2CC[C@@]3([C@H]2[N+]1([C@@H]1[C@H]([C@@]3(C)O)CC[C@H]2CCC=C12)C)CC=C)C.[I-]
• Title of publication: Strategies toward the Total Synthesis of Calyciphylline B-type Alkaloids: A Computational Perspective Aided by DFT Analysis.
• Authors of publication: Chattopadhyay, Amit Kumar; Berger, Gilles; Hanessian, Stephen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5074 - 5086
• a: 10.8965 ± 0.0005 Å
• b: 11.6817 ± 0.0006 Å
• c: 16.411 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2088.95 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0188
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No