Information card for entry 2237007

Structure parameters

• Chemical name: Dimethyl 2,6-dimethyl-4-{3-[4-(methylsulfanyl)phenyl]-1<i>H</i>-pyrazol-4-yl}-1,4-dihydropyridine-3,5-dicarboxylate monohydrate
• Formula: C21 H25 N3 O5 S
• Calculated formula: C21 H25 N3 O5 S
• Title of publication: Dimethyl 2,6-dimethyl-4-{3-[4-(methylsulfanyl)phenyl]-1<i>H</i>-pyrazol-4-yl}-1,4-dihydropyridine-3,5-dicarboxylate monohydrate
• Authors of publication: Islor, Arun M.; Vijesh, A. M.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3302 - o3303
• a: 10.5542 ± 0.0002 Å
• b: 14.726 ± 0.0002 Å
• c: 14.5377 ± 0.0002 Å
• α: 90°
• β: 110.106 ± 0.001°
• γ: 90°
• Cell volume: 2121.77 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes