Information card for entry 7236009

Structure parameters

• Common name: 3Ba
• Chemical name: 1-(tert-Butyl)-1,4-dihydro-3,5-dinitro-4-(4-methylphenyl)pyridine
• Formula: C16 H19 N3 O4
• Calculated formula: C16 H19 N3 O4
• Title of publication: Construction of 3,5-dinitrated 1,4-dihydropyridines modifiable at 1,4-positions by a reaction of β-formyl-β-nitroenamines with aldehydes
• Authors of publication: Asahara, Haruyasu; Hamada, Mai; Nakaike, Yumi; Nishiwaki, Nagatoshi
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 110
• Pages of publication: 90778
• a: 8.798 ± 0.004 Å
• b: 10.031 ± 0.005 Å
• c: 17.925 ± 0.004 Å
• α: 90°
• β: 94.2 ± 0.03°
• γ: 90°
• Cell volume: 1577.7 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No