Information card for entry 4502139

Structure parameters

• Formula: C20 H29 B N2 O2
• Calculated formula: C20 H29 B N2 O2
• SMILES: O[C@H]([C@@H]1[N]2(C[C@H](CC)[C@@H](CC2)C1)[BH3])c1ccnc2c1cc(OC)cc2
• 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: 9.58186 ± 0.00017 Å
• b: 10.5699 ± 0.00019 Å
• c: 10.40266 ± 0.00019 Å
• α: 90°
• β: 114.615 ± 0.0009°
• γ: 90°
• Cell volume: 957.83 ± 0.03 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: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No