Information card for entry 1567876

Structure parameters

• Formula: C20 H26 Cl F3 N2 O3
• Calculated formula: C20 H26 Cl F3 N2 O3
• Title of publication: A Vending Machine for Drug-like Molecules - Automated Synthesis of Virtual Screening Hits
• Authors of publication: McMillan, Angus E.; Wu, Wilson W. X.; Nichols, Paula L.; Wanner, Benedikt M.; Bode, Jeffrey W.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.5188 ± 0.0001 Å
• b: 8.8474 ± 0.0001 Å
• c: 11.0858 ± 0.0002 Å
• α: 90°
• β: 95.456 ± 0.001°
• γ: 90°
• Cell volume: 1027.02 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No