Information card for entry 4120123

Structure parameters

• Formula: C25 H21 Br N2 O6
• Calculated formula: C25 H21 Br N2 O6
• SMILES: Brc1ccc(N2C(=O)[C@H]3[C@H](C[C@H]([C@H]3C2=O)C=C)/C=C\COC(=O)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: Highly Z-Selective and Enantioselective Ring-Opening/Cross-Metathesis Catalyzed by a Resolved Stereogenic-at-Ru Complex
• Authors of publication: John Hartung; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10183 - 10185
• a: 6.8772 ± 0.0003 Å
• b: 15.793 ± 0.001 Å
• c: 20.9413 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2274.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes