Information card for entry 8101709

Structure parameters

• Common name: 10,11-Didehydroquinineborane ethanol hemisolvate
• Chemical name: (1S,3S,4S,8S,9R)-1N-Boranyl-10,11-didehydro-6'-methoxy-cinchonan-9-ol ethanol hemisolvate
• Formula: C21 H28 B N2 O2.5
• Calculated formula: C21 H28 B N2 O2.5
• Title of publication: Crystal structures of ethanol hemisolvates of (1S,3R,4S,8S,9R)-1N- boranyl-6'-methoxy-cinchonan-9-ol, C~20~H~27~BN~2~O~2~ · ½C~2~H~5~OH, and (1S,3S,4S,8S,9R)-1N-boranyl-10,11-didehydro-6'-methoxy- cinchonan-9-ol, C~20~H~25~BN~2~O~2~ · ½C~2~H~5~OH
• Authors of publication: R. Wartchow; S. Roeper; H. M. R. Hoffmann
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 89 - 92
• a: 26.465 ± 0.006 Å
• b: 26.465 ± 0.006 Å
• c: 7.375 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4473.4 ± 1.9 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.475
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No