Information card for entry 1501893

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O(C(=O)[C@H]1[C@H]2Nc3c([C@@]42CCN2CC[C@H]1C(=O)[C@H]42)cccc3)C.O(C(=O)[C@@H]1[C@@H]2Nc3c([C@]42CCN2CC[C@@H]1C(=O)[C@@H]42)cccc3)C
• Title of publication: Total synthesis of (+)-condylocarpine, (+)-isocondylocarpine, and (+)-tubotaiwine.
• Authors of publication: Martin, Connor L.; Nakamura, Seiichi; Otte, Ralf; Overman, Larry E.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 138 - 141
• a: 8.3797 ± 0.0004 Å
• b: 14.5146 ± 0.0007 Å
• c: 12.1909 ± 0.0006 Å
• α: 90°
• β: 102.819 ± 0.0005°
• γ: 90°
• Cell volume: 1445.8 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No