Information card for entry 2207759

Structure parameters

• Chemical name: (+)-1-[(R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionyl]- 4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)- 1,3-dioxolan-4-yl]methoxy}phenyl)piperazine methanol solvate
• Formula: C35 H37 Cl2 F3 N4 O6
• Calculated formula: C35 H37 Cl2 F3 N4 O6
• SMILES: CO[C@@](C(F)(F)F)(C(=O)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1ccnc1)c1ccc(cc1Cl)Cl)c1ccccc1.OC
• Title of publication: (+)-1-[(<i>R</i>)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionyl]-4-(4-{[(2<i>R</i>,4<i>S</i>)-2-(2,4-dichlorophenyl)-2-(1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine methanol solvate
• Authors of publication: Oswald M. Peeters; Prasad L. Polavarapu; Peng Zhang; Lajos Gera; Joseph Gal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o191 - o192
• a: 8.389 ± 0.001 Å
• b: 14.755 ± 0.001 Å
• c: 14.473 ± 0.002 Å
• α: 90°
• β: 100.47 ± 0.01°
• γ: 90°
• Cell volume: 1761.6 ± 0.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes