Information card for entry 1570212

Structure parameters

• Formula: C18 H17 Cl2 F2 N3 O
• Calculated formula: C18 H17 Cl2 F2 N3 O
• Title of publication: 1,2-Disubstituted bicyclo[2.1.1]hexanes as saturated bioisosteres of <i>ortho</i>-substituted benzene.
• Authors of publication: Denisenko, Aleksandr; Garbuz, Pavel; Makovetska, Yelyzaveta; Shablykin, Oleh; Lesyk, Dmytro; Al-Maali, Galeb; Korzh, Rodion; Sadkova, Iryna V.; Mykhailiuk, Pavel K.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14092 - 14099
• a: 10.9193 ± 0.0006 Å
• b: 18.5629 ± 0.0012 Å
• c: 9.7993 ± 0.0005 Å
• α: 90°
• β: 115.272 ± 0.003°
• γ: 90°
• Cell volume: 1796.16 ± 0.18 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No