Information card for entry 4111405

Structure parameters

• Formula: C53 H40 O3
• Calculated formula: C53 H40 O3
• SMILES: c12ccccc1ccc(C(c1ccccc1)(c1ccccc1)O)c2c1c2ccccc2ccc1C(c1ccccc1)(c1ccccc1)O.C(=O)c1ccccc1
• Title of publication: Axially Chiral Biaryl Diols Catalyze Highly Enantioselective Hetero-Diels-Alder Reactions through Hydrogen Bonding
• Authors of publication: Aditya K. Unni; Norito Takenaka; Hisashi Yamamoto; Viresh H. Rawal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1336 - 1337
• a: 10.3095 ± 0.0017 Å
• b: 10.4553 ± 0.0018 Å
• c: 35.754 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3853.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No