Information card for entry 4101283

Structure parameters

• Formula: C37 H37 Br N2 O8
• Calculated formula: C37 H37 Br N2 O8
• SMILES: Brc1ccc(C(=O)O[C@@H]2C(=O)N3[C@@]45O[C@@]([C@@H]6N(c7cc(OC)ccc7[C@]46CC3)C)([C@H](OCc3ccccc3)[C@@]5(C2)CC)C(=O)OC)cc1.Brc1ccc(C(=O)O[C@H]2C(=O)N3[C@]45O[C@]([C@H]6N(c7cc(OC)ccc7[C@@]46CC3)C)([C@@H](OCc3ccccc3)[C@]5(C2)CC)C(=O)OC)cc1
• 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: 14.772 ± 0.003 Å
• b: 14.944 ± 0.003 Å
• c: 18.334 ± 0.004 Å
• α: 109.94 ± 0.03°
• β: 95.96 ± 0.03°
• γ: 110.8 ± 0.03°
• Cell volume: 3438 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No