Information card for entry 4101276

Structure parameters

• Formula: C22 H30 N2 O3
• Calculated formula: C22 H30 N2 O3
• SMILES: O[C@]1([C@@H]2N(c3ccccc3[C@@]32[C@H]2N(CC3)CCC[C@]2(C1)CC)C)C(=O)OC.O[C@@]1([C@H]2N(c3ccccc3[C@]32[C@@H]2N(CC3)CCC[C@@]2(C1)CC)C)C(=O)OC
• 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: 8.6242 ± 0.0008 Å
• b: 10.7709 ± 0.0009 Å
• c: 21.359 ± 0.0019 Å
• α: 90°
• β: 97.95 ± 0.002°
• γ: 90°
• Cell volume: 1965 ± 0.3 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: 0.0798
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No