Information card for entry 2104356

Structure parameters

• Common name: Hantzsch 1,4-dihydropyridine ester analog
• Chemical name: 3, 5-diacetyl-2, 6-dimethyl -1, 4 dihydro-4-(3-nitrophenyl)-3, 5-pyridine
• Formula: C17 H18 N2 O4
• Calculated formula: C17 H18 N2 O4
• SMILES: O=C(C1=C(NC(=C(C1c1cc(N(=O)=O)ccc1)C(=O)C)C)C)C
• Title of publication: Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs
• Authors of publication: Rathore, R. S.; Reddy, B. Palakshi; Vijayakumar, V.; Ragavan, R. Venkat; Narasimhamurthy, T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: 375 - 381
• a: 8.842 ± 0.0007 Å
• b: 16.0785 ± 0.0014 Å
• c: 11.2188 ± 0.001 Å
• α: 90°
• β: 104.606 ± 0.002°
• γ: 90°
• Cell volume: 1543.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No