Information card for entry 4101281

Structure parameters

• Formula: C30 H34 N2 O6
• Calculated formula: C30 H34 N2 O6
• SMILES: O(c1ccc2c(N([C@@H]3[C@]42[C@]25O[C@@]3([C@H](OCc3ccccc3)[C@@]5(CCC(=O)N2CC4)CC)C(=O)OC)C)c1)C.O(c1ccc2c(N([C@H]3[C@@]42[C@@]25O[C@]3([C@@H](OCc3ccccc3)[C@]5(CCC(=O)N2CC4)CC)C(=O)OC)C)c1)C
• Title of publication: Total synthesis of (-)- and ent-(+)-vindoline and related alkaloids.
• Authors of publication: Ishikawa, Hayato; Elliott, Gregory I; Velcicky, Juraj; Choi, Younggi; Boger, Dale L
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 32
• Pages of publication: 10596 - 10612
• a: 13.2501 ± 0.0015 Å
• b: 9.0998 ± 0.001 Å
• c: 22.7 ± 0.003 Å
• α: 90°
• β: 104.187 ± 0.002°
• γ: 90°
• Cell volume: 2653.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1062
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No