Information card for entry 4034425

Structure parameters

• Formula: C15 H25 N O3 S
• Calculated formula: C15 H25 N O3 S
• SMILES: S1(=O)(=O)N([C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C)C(=O)[C@@H](CC)C
• Title of publication: Total Synthesis of A54145 Factor D.
• Authors of publication: Kralt, Braden; Moreira, Ryan; Palmer, Michael; Taylor, Scott D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12021 - 12030
• a: 14.1638 ± 0.0003 Å
• b: 14.8141 ± 0.0003 Å
• c: 7.77 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1630.33 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No