Information card for entry 4127899

Structure parameters

• Formula: C18 H18 Br F3 I N O4 S
• Calculated formula: C18 H18 Br F3 I N O4 S
• SMILES: [I+](c1c(cc(cc1C)C)C)c1cccc(Br)c1NC(=O)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Total Synthesis and Stereochemical Assignment of Streptide.
• Authors of publication: Isley, Nicholas A.; Endo, Yusuke; Wu, Zhi-Chen; Covington, Brett C.; Bushin, Leah B.; Seyedsayamdost, Mohammad R.; Boger, Dale L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17361 - 17369
• a: 12.2219 ± 0.0012 Å
• b: 12.1044 ± 0.0012 Å
• c: 14.6671 ± 0.0011 Å
• α: 90°
• β: 98.924 ± 0.003°
• γ: 90°
• Cell volume: 2143.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No