Information card for entry 4036176

Structure parameters

• Formula: C31 H48 N2 O3 S
• Calculated formula: C31 H48 N2 O3 S
• SMILES: S(=O)(N[C@@H]([C@H](c1ccccc1)C(=O)OC)CCCCCCCCCCCCc1cnccc1)C(C)(C)C
• Title of publication: Asymmetric syntheses of nakinadine D, nakinadine E, and nakinadine F: confirmation of their relative (RS,SR)-configurations and proposal of their absolute (2S,3R)-configurations.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Shah, Rushabh S.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4017 - 4029
• a: 20.1712 ± 0.0006 Å
• b: 5.5819 ± 0.0001 Å
• c: 28.3409 ± 0.0009 Å
• α: 90°
• β: 107.75 ± 0.004°
• γ: 90°
• Cell volume: 3039.1 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No