Information card for entry 4101280

Structure parameters

• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: O1[C@@]2([C@H]3N(c4ccccc4[C@]43[C@@]31N(C(=O)C4)C[C@H](C[C@@H]3C2)C)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: 8.8858 ± 0.0018 Å
• b: 6.9643 ± 0.0014 Å
• c: 15.401 ± 0.003 Å
• α: 90°
• β: 98.36 ± 0.03°
• γ: 90°
• Cell volume: 942.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No