Information card for entry 1513819

Structure parameters

• Formula: C32 H50 N2 O3 S
• Calculated formula: C32 H50 N2 O3 S
• SMILES: S(=O)(N[C@H](CCCCCCCCCCCCCc1cccnc1)[C@@H](C(=O)OC)c1ccccc1)C(C)(C)C
• Title of publication: (-)-(2S,3R,Z)-Nakinadine A: First Asymmetric Synthesis and Absolute Configuration Assignment.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Roberts, Paul M.; Shah, Rushabh S.; Thompson, Amber L.; Thomson, James E.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1354 - 1357
• a: 15.1901 ± 0.0005 Å
• b: 5.6134 ± 0.0002 Å
• c: 39.9231 ± 0.0017 Å
• α: 90°
• β: 93.453 ± 0.003°
• γ: 90°
• Cell volume: 3398 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections: 0.2067
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0026
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No