Information card for entry 7240893

Structure parameters

• Common name: 9
• Chemical name: 2-methoxy-4-((4-((1s,4s)-4-phenylcyclohexyl)piperazin-1-yl)methyl)phenol
• Formula: C28 H34 F6 N2 O6
• Calculated formula: C28 H34 F6 N2 O6
• 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: 12.1802 ± 0.0001 Å
• b: 16.4503 ± 0.0001 Å
• c: 14.0829 ± 0.0001 Å
• α: 90°
• β: 93.256 ± 0.001°
• γ: 90°
• Cell volume: 2817.21 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No