Information card for entry 1561778

Structure parameters

• Formula: C21 H28 F3 N3 O3
• Calculated formula: C21 H28 F3 N3 O3
• Title of publication: An Integrated Console for Capsule-Based, Automated Organic Synthesis
• Authors of publication: Jiang, Tuo; Bordi, Samuele; McMillan, Angus Erland; Chen, Kuang-Yen; Saito, Fumito; Nichols, Paula L.; Wanner, Benedikt M.; Bode, Jeffrey W.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 52.9651 ± 0.0013 Å
• b: 8.6539 ± 0.0002 Å
• c: 19.4197 ± 0.0004 Å
• α: 90°
• β: 91.443 ± 0.002°
• γ: 90°
• Cell volume: 8898.3 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No