Information card for entry 4023106

Structure parameters

• Formula: C25 H30 O
• Calculated formula: C25 H30 O
• SMILES: O=C1[C@@](CCC(=CCC[C@H](C1)C)C)(c1ccccc1)Cc1ccccc1.O=C1[C@](CCC(=CCC[C@@H](C1)C)C)(c1ccccc1)Cc1ccccc1
• 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: 18.707 ± 0.005 Å
• b: 37.206 ± 0.009 Å
• c: 11.35 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7900 ± 3 ų
• Cell temperature: 211 ± 2 K
• Ambient diffraction temperature: 211 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No