Information card for entry 2201144

Structure parameters

• Chemical name: 3-Methyl 5-[(S)-2-methylbutyl] 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine- 3,5-dicarboxylate
• Formula: C22 H27 F2 N O5
• Calculated formula: C22 H27 F2 N O5
• SMILES: FC(F)Oc1c(C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC[C@H](CC)C)cccc1
• Title of publication: 3-Methyl 5-[(<i>S</i>)-2-methylbutyl] 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Kooijman, Huub; Spek, Anthony L.; Sobolev, Arkadij; Jongejan, Hugo; Franssen, Maurice C. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o532 - o534
• a: 8.234 ± 0.0016 Å
• b: 8.7827 ± 0.0018 Å
• c: 14.9145 ± 0.0018 Å
• α: 89.299 ± 0.011°
• β: 78.697 ± 0.011°
• γ: 89.906 ± 0.007°
• Cell volume: 1057.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes