Information card for entry 7131005

Structure parameters

• Formula: C27 H31 Cl N3 O3
• Calculated formula: C27 H31 Cl N3 O3
• Title of publication: Asymmetric construction of densely functionalized three-dimensional aza-tetracyclic scaffolds for drug discovery
• Authors of publication: Umedera, Kohei; Morita, Taiki; Nakamura, Hiroyuki
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 6.1843 ± 0.0001 Å
• b: 11.5565 ± 0.0001 Å
• c: 34.6069 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2473.32 ± 0.05 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2541
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No