Information card for entry 1557175

Structure parameters

• Chemical name: Diethyl 4-(1<i>H</i>-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C16 H21 N3 O4
• Calculated formula: C16 H21 N3 O4
• SMILES: N1C(=C(C(C(=C1C)C(=O)OCC)c1[nH]ccn1)C(=O)OCC)C
• Title of publication: Diethyl 4-(1<i>H</i>-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Yoo, Miri; Koh, Dongsoo
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 1
• Pages of publication: x200034
• a: 8.127 ± 0.007 Å
• b: 8.411 ± 0.009 Å
• c: 12.536 ± 0.01 Å
• α: 105.36 ± 0.04°
• β: 96.52 ± 0.02°
• γ: 94.77 ± 0.03°
• Cell volume: 815.2 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes