Information card for entry 4118427

Structure parameters

• Formula: C19 H19 Br O3
• Calculated formula: C19 H19 Br O3
• SMILES: Brc1ccc2cc(O/C=C\[C@@H]3O[C@H](C=C)C[C@H](O)C3)ccc2c1
• Title of publication: Z- and Enantioselective Ring-Opening/Cross-Metathesis with Enol Ethers Catalyzed by Stereogenic-at-Ru Carbenes: Reactivity, Selectivity, and Curtin-Hammett Kinetics
• Authors of publication: R. Kashif M. Khan; Robert V. O'Brien; Sebastian Torker; Bo Li; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12774 - 12779
• a: 23.6367 ± 0.0008 Å
• b: 4.8124 ± 0.0002 Å
• c: 16.9657 ± 0.0006 Å
• α: 90°
• β: 118.196 ± 0.003°
• γ: 90°
• Cell volume: 1700.83 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No