Information card for entry 7240889

Structure parameters

• Common name: 31
• Chemical name: 5-((4-((1s,4s)-4-(3-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one
• Formula: C27 H30 F9 N3 O5
• Calculated formula: C27 H30 F9 N3 O5
• Title of publication: Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor
• Authors of publication: Cunha, Micael Rodrigues; Bhardwaj, Rajesh; Carrel, Aline Lucie; Lindinger, Sonja; Romanin, Christoph; Parise-Filho, Roberto; Hediger, Matthias A.; Reymond, Jean-Louis
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2020
• a: 8.23301 ± 0.00006 Å
• b: 13.02347 ± 0.00014 Å
• c: 13.57687 ± 0.00016 Å
• α: 98.1817 ± 0.0009°
• β: 92.5946 ± 0.0008°
• γ: 103.539 ± 0.0008°
• Cell volume: 1396.21 ± 0.03 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No