Information card for entry 4102564

Structure parameters

• Formula: C22 H26 N2 O4 S
• Calculated formula: C22 H26 N2 O4 S
• SMILES: S=C1N2[C@]34O[C@]([C@H]5N(c6cc(OC)ccc6[C@@]35CC2)C)(C[C@]4(CC1)C)C(=O)OC
• Title of publication: Total Synthesis and Evaluation of a Key Series of C5-Substituted Vinblastine Derivatives
• Authors of publication: Porino Va; Erica L. Campbell; William M. Robertson; Dale L. Boger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8489 - 8495
• a: 8.1985 ± 0.0016 Å
• b: 15.429 ± 0.003 Å
• c: 17.096 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2162.6 ± 0.7 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: 0.0584
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No