Information card for entry 4111241

Structure parameters

• Formula: C17 H29 N O4 S
• Calculated formula: C17 H29 N O4 S
• SMILES: S(=O)(N[C@@H](Cc1ccccc1)C[C@@H](C(=O)OC)C)C(C)(C)C.O
• Title of publication: The Total Synthesis of Tubulysin D
• Authors of publication: Hillary M. Peltier; Jeffrey P. McMahon; Andrew W. Patterson; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16018 - 16019
• a: 6.5003 ± 0.0009 Å
• b: 16.178 ± 0.002 Å
• c: 18.895 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1987 ± 0.5 ų
• Cell temperature: 181.2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.704
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No