Information card for entry 1514338

Structure parameters

• Formula: C16 H31 N O3
• Calculated formula: C16 H31 N O3
• SMILES: O[C@H]([C@@H](NC(=O)OC(C)(C)C)CC(C)C)C(C)(C)C=C
• Title of publication: An Organotrifluoroborate-Based Convergent Total Synthesis of the Potent Cancer Cell Growth Inhibitory Depsipeptides Kitastatin and Respirantin.
• Authors of publication: Beveridge, Ramsay E.; Batey, Robert A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2322 - 2325
• a: 10.1293 ± 0.0009 Å
• b: 10.9916 ± 0.001 Å
• c: 16.069 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1789.1 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No