Information card for entry 4101284

Structure parameters

• Formula: C23 H26 Br2 N2 O5
• Calculated formula: C23 H26 Br2 N2 O5
• SMILES: Brc1cc2c(N([C@@H]3[C@@]42CCN2[C@]54O[C@@]3(C[C@@]5(CCC2=O)CC)C(=O)OC)C)c(Br)c1OC
• 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: 11.298 ± 0.002 Å
• b: 12.007 ± 0.002 Å
• c: 17.511 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2375.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No