Information card for entry 4022025

Structure parameters

• Formula: C40 H48 N2 O6
• Calculated formula: C40 H48 N2 O6
• SMILES: O(c1ccc2c(nccc2)c1c1c(OC(=O)O[C@H]2C[C@H](CC[C@@H]2C(C)C)C)ccc2cccnc12)C(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
• Title of publication: Resolution, Enantiomerization Kinetics, and Chiroptical Properties of 7,7'-Dihydroxy-8,8'-biquinolyl
• Authors of publication: Paul R. Blakemore; Colin Kilner; Selena D. Milicevic
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8212 - 8218
• a: 8.2354 ± 0.0002 Å
• b: 15.8639 ± 0.0004 Å
• c: 28.4689 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3719.34 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0848
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No