Information card for entry 4106839

Structure parameters

• Formula: C46.5 H43 Br2 Cl N2 O7
• Calculated formula: C46.5 H43 Br2 Cl N2 O7
• SMILES: Brc1ccc(cc1)C(=O)/C=C/C[C@H]1c2c3ccccc3n(C(=O)OC(C)(C)C)c2C[C@H](C(=O)c2ccc(Br)cc2)[C@]21C(=O)N(C(=O)OC(C)(C)C)c1ccccc21.C(Cl)Cl
• Title of publication: Asymmetric Catalysis of Diels-Alder Reactions with in Situ Generated Heterocyclic ortho-Quinodimethanes
• Authors of publication: Yankai Liu; Manuel Nappi; Elena Arceo; Silvia Vera; Paolo Melchiorre
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15212 - 15218
• a: 15.6585 ± 0.0007 Å
• b: 29.8504 ± 0.0013 Å
• c: 35.6816 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16678 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1181
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No