Information card for entry 7240891

Structure parameters

• Common name: cis-22a
• Chemical name: 1-(pyridin-3-yl)-4-((1s,4s)-4-(m-tolyl)cyclohexyl)piperazine
• Formula: C22 H29 N3
• Calculated formula: C22 H29 N3
• SMILES: N1(C2CCC(c3cccc(c3)C)CC2)CCN(c2cccnc2)CC1
• 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: 7.2232 ± 0.0003 Å
• b: 8.9059 ± 0.0004 Å
• c: 15.2815 ± 0.0006 Å
• α: 96.464 ± 0.003°
• β: 95.779 ± 0.003°
• γ: 99.987 ± 0.004°
• Cell volume: 954.71 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No