Information card for entry 1567875

Structure parameters

• Formula: C22 H27 Cl F6 N2 O5
• Calculated formula: C22 H27 Cl F6 N2 O5
• 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: 9.125 ± 0.0001 Å
• b: 10.278 ± 0.0002 Å
• c: 13.8974 ± 0.0003 Å
• α: 77.831 ± 0.002°
• β: 85.183 ± 0.001°
• γ: 67.565 ± 0.002°
• Cell volume: 1177.66 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No