Information card for entry 1570210

Structure parameters

• Formula: C9 H9 Cl N O
• Calculated formula: C9 H9 Cl N 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: 18.3768 ± 0.0013 Å
• b: 6.9898 ± 0.0004 Å
• c: 27.6891 ± 0.0017 Å
• α: 90°
• β: 103.554 ± 0.007°
• γ: 90°
• Cell volume: 3457.6 ± 0.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1055
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No