Information card for entry 2209470

Structure parameters

• Chemical name: (4R,1'S)-Diethyl 6-methyl-2-[(1'-phenylethylimino)methyl]- 4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C25 H28 N2 O4 S
• Calculated formula: C25 H28 N2 O4 S
• SMILES: N1C(=C([C@@H](C(=C1C)C(=O)OCC)c1sccc1)C(=O)OCC)/C=N/[C@@H](C)c1ccccc1
• Title of publication: (4<i>R</i>,1'<i>S</i>)-Diethyl 6-methyl-2-[(1'-phenylethylimino)methyl]-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Vrábel, Viktor; Skubák, Pavol; Marchalín, Štefan; Langer, Vratislav; Baumlová, Barbora
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2639 - o2640
• a: 10.327 ± 0.0002 Å
• b: 8.2051 ± 0.0001 Å
• c: 14.363 ± 0.0002 Å
• α: 90°
• β: 90.424 ± 0.001°
• γ: 90°
• Cell volume: 1217 ± 0.03 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes