Information card for entry 7204113

Structure parameters

• Formula: C16 H23 N O4
• Calculated formula: C16 H23 N O4
• SMILES: O(C(=O)C1=CN2C(C=C1)(CCC2)C(=O)OC(C)C)C(C)C
• Title of publication: Use of dissolving metals in the partial reduction of pyridines: formation of 2-alkyl-1,2-dihydropyridines
• Authors of publication: Donohoe, Timothy J.; McRiner, Andrew J.; Helliwell, Madeleine; Sheldrake, Peter
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1435
• a: 9.886 ± 0.005 Å
• b: 12.422 ± 0.005 Å
• c: 7.391 ± 0.002 Å
• α: 93.16 ± 0.03°
• β: 95.88 ± 0.03°
• γ: 111.93 ± 0.03°
• Cell volume: 833.2 ± 0.6 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.2236
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No