Information card for entry 7240892

Structure parameters

• Common name: 40
• Chemical name: 5-((4-((1r,4r)-4-hydroxy-4-(2-(trifluoromethyl)phenyl)cyclohexyl)piperazin-1-yl)methyl)pyridin-2(1H)-one
• Formula: C29 H39 F6 N3 O5
• Calculated formula: C29 H39 F6 N3 O5
• SMILES: FC(F)(F)c1c(C2(O)CCC([NH+]3CCN(CC3)Cc3c[nH]c(=O)cc3)CC2)cccc1.[O-]C(=O)C(F)(F)F.O(CC)CC
• 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: 15.6425 ± 0.0003 Å
• b: 12.7231 ± 0.0002 Å
• c: 16.3931 ± 0.0003 Å
• α: 90°
• β: 106.097 ± 0.002°
• γ: 90°
• Cell volume: 3134.66 ± 0.1 ų
• Cell temperature: 172.98 ± 0.1 K
• Ambient diffraction temperature: 172.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No