Information card for entry 7152696

Structure parameters

• Formula: C22 H22 Cl F4 N
• Calculated formula: C22 H22 Cl F4 N
• Title of publication: Allosteric agonists of the calcium receptor (CaR): fluorine and SF5 analogues of cinacalcet.
• Authors of publication: Chia, Poh Wai; Brennan, Sarah C.; Slawin, Alexandra M. Z.; Riccardi, Daniela; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 39
• Pages of publication: 7922 - 7927
• a: 7.271 ± 0.0004 Å
• b: 13.0197 ± 0.0006 Å
• c: 22.3322 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.11 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0726
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No