Information card for entry 4125434

Structure parameters

• Formula: C18 H15 Br F2 O4 S
• Calculated formula: C18 H15 Br F2 O4 S
• SMILES: Brc1ccc(C(=O)O[C@@H]2CC[C@H](S(=O)(=O)c3cc(F)cc(F)c3)C2)cc1
• Title of publication: Strain-Release Heteroatom Functionalization: Development, Scope, and Stereospecificity.
• Authors of publication: Lopchuk, Justin M.; Fjelbye, Kasper; Kawamata, Yu; Malins, Lara R.; Pan, Chung-Mao; Gianatassio, Ryan; Wang, Jie; Prieto, Liher; Bradow, James; Brandt, Thomas A.; Collins, Michael R.; Elleraas, Jeff; Ewanicki, Jason; Farrell, William; Fadeyi, Olugbeminiyi O.; Gallego, Gary M.; Mousseau, James J.; Oliver, Robert; Sach, Neal W.; Smith, Jason K.; Spangler, Jillian E.; Zhu, Huichin; Zhu, Jinjiang; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3209 - 3226
• a: 10.4069 ± 0.0003 Å
• b: 12.6398 ± 0.0004 Å
• c: 13.3704 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.76 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No