Information card for entry 4502137

Structure parameters

• Formula: C22 H31 B N2 O2
• Calculated formula: C22 H31 B N2 O2
• SMILES: O[C@@H]([C@H]1[N]2(C[C@H](C=C)[C@@H](CC2)C1)[BH3])c1ccnc2c1cccc2.O=C(C)C
• Title of publication: Handedness Determination of 21Helical Motifs and Hierarchical Analysis of Crystal Structures Based on the Motifs: The Case of Cinchona Alkaloid Derivatives
• Authors of publication: Hisaki, Ichiro; Shizuki, Norie; Sasaki, Toshiyuki; Ito, Yuka; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5262
• a: 9.443 ± 0.0004 Å
• b: 10.8755 ± 0.0005 Å
• c: 11.0869 ± 0.0004 Å
• α: 90°
• β: 108.809 ± 0.002°
• γ: 90°
• Cell volume: 1077.79 ± 0.08 ų
• Cell temperature: 153.1 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No