Information card for entry 7242887

Structure parameters

• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• Title of publication: Direct enantioseparation of axially chiral 1,1′-biaryl-2,2′-diols using amidine-based resolving agents
• Authors of publication: Kodama, Koichi; Takase, Fusato; Hirose, Takuji
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 30
• Pages of publication: 18162 - 18170
• a: 9.4244 ± 0.0013 Å
• b: 5.0509 ± 0.0007 Å
• c: 13.2982 ± 0.0018 Å
• α: 90°
• β: 100.928 ± 0.002°
• γ: 90°
• Cell volume: 621.54 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No