Information card for entry 4104079

Structure parameters

• Formula: C22 H21 Br O3
• Calculated formula: C22 H21 Br O3
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1C[C@@H](O[C@@H](C1)/C=C\c1ccccc1)C=C
• Title of publication: Highly Z- and Enantioselective Ring-Opening/Cross-Metathesis Reactions Catalyzed by Stereogenic-at-Mo Adamantylimido Complexes
• Authors of publication: Ismail Ibrahem; Miao Yu; Richard R. Schrock; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3844 - 3845
• a: 5.916 ± 0.004 Å
• b: 7.695 ± 0.005 Å
• c: 21.225 ± 0.013 Å
• α: 90°
• β: 92.434 ± 0.008°
• γ: 90°
• Cell volume: 965.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No