Information card for entry 7240890

Structure parameters

• Common name: 19
• Chemical name: 5-(4-((1s,4s)-4-(tert-butyl)cyclohexyl)piperazine-1-carbonyl)pyridin-2(1H)-one
• Formula: C22 H35.31 F3 N3 O5.65
• Calculated formula: C22 H35.306 F3 N3 O5.653
• 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: 17.4137 ± 0.0001 Å
• b: 8.1451 ± 0.0001 Å
• c: 33.6364 ± 0.0002 Å
• α: 90°
• β: 90.413 ± 0.001°
• γ: 90°
• Cell volume: 4770.74 ± 0.07 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No