Information card for entry 2243202

Structure parameters

• Chemical name: Diethyl 2,6-dimethyl-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C17 H21 N O4 S
• Calculated formula: C17 H21 N O4 S
• SMILES: s1cc(cc1)C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of diethyl 2,6-dimethyl-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Vu Quoc, Trung; Tran Thi Thuy, Duong; Phung Ngoc, Thanh; Vu Quoc, Manh; Nguyen, Hien; Duong Khanh, Linh; Tu Quang, Anh; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1861 - 1865
• a: 15.6801 ± 0.0008 Å
• b: 7.4311 ± 0.0003 Å
• c: 15.5968 ± 0.0008 Å
• α: 90°
• β: 111.424 ± 0.006°
• γ: 90°
• Cell volume: 1691.77 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes