Information card for entry 1517392

Structure parameters

• Formula: C17 H18 Br N O3 S
• Calculated formula: C17 H18 Br N O3 S
• Title of publication: Rhodium-Catalyzed [(3+2)+1] Carbocyclization Reactions of Alkynylidenecyclopropanes with Carbon Monoxide: Regiospecific Construction of Polysubstituted Phenols.
• Authors of publication: Evans, P. Andrew; Burnie, Andrew J.; Negru, Daniela E.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4356
• a: 26.156 ± 0.002 Å
• b: 16.7699 ± 0.0016 Å
• c: 15.5605 ± 0.0014 Å
• α: 90°
• β: 106.958 ± 0.006°
• γ: 90°
• Cell volume: 6528.6 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No