Information card for entry 1567874

Structure parameters

• Formula: C13 H14 F3 N O3
• Calculated formula: C13 H14 F3 N 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: 5.36257 ± 0.00003 Å
• b: 8.48172 ± 0.00005 Å
• c: 27.61854 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.2 ± 0.013 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0271
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No