Information card for entry 4029851

Structure parameters

• Formula: C25 H29 N O3
• Calculated formula: C25 H29 N O3
• SMILES: c1(ccccc1)CO[C@@H]1[C@H]([C@H]2[C@@](CC1)(C)C1=CC(=O)C[C@@H]([C@@]1(C(=O)C2)C#N)C)C
• Title of publication: Anionic polycyclization entry to tricycles related to quassinoids and terpenoids: a stereocontrolled total synthesis of (+)-cassaine.
• Authors of publication: Ravindar, Kontham; Caron, Pierre-Yves; Deslongchamps, Pierre
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7979 - 7999
• a: 15.457 ± 0.003 Å
• b: 9.311 ± 0.002 Å
• c: 15.892 ± 0.003 Å
• α: 90°
• β: 110.108 ± 0.013°
• γ: 90°
• Cell volume: 2147.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No