Information card for entry 4023107

Structure parameters

• Formula: C20 H25 O2
• Calculated formula: C20 H25 O2
• SMILES: O(C[C@]1(C(=O)C[C@H](CCC=C(CC1)C)C)c1ccccc1)C.O(C[C@@]1(C(=O)C[C@@H](CCC=C(CC1)C)C)c1ccccc1)C
• Title of publication: Diastereoselective Construction of Quaternary Carbons Directed via Macrocyclic Ring Conformation: Formal Synthesis of (-)-Mesembrine
• Authors of publication: Steve Arns; Marie-Eve Lebrun; Christiane M. Grisé; Irina Denissova; Louis Barriault
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9314 - 9322
• a: 10.7576 ± 0.0019 Å
• b: 9.7166 ± 0.0017 Å
• c: 16.691 ± 0.003 Å
• α: 90°
• β: 91.551 ± 0.003°
• γ: 90°
• Cell volume: 1744 ± 0.5 ų
• Cell temperature: 209 ± 2 K
• Ambient diffraction temperature: 209 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No