Information card for entry 2211659

Structure parameters

• Common name: 5-(2-Methoxycarbonyl-1-methyl-vinylcarbamoyl) -2,6-dimethyl-4-(3-nitro-phenyl)-1,4- dihydropyridine-3-carboxylic acid methyl ester water solvate
• Chemical name: Methyl 5-[N-(2-methoxycarbonyl-1-methylvinyl)carbamoyl]-2,6-dimethyl- 4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate monohydrate
• Formula: C21 H25 N3 O8
• Calculated formula: C21 H25 N3 O8
• Title of publication: Methyl 5-[<i>N</i>-(2-methoxycarbonyl-1-methylvinyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate monohydrate
• Authors of publication: Sun, Feng-Xia; Yu, Yi-Feng; Wang, Shuai; Xing, Cui-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5379 - o5380
• a: 7.872 ± 0.005 Å
• b: 11.8 ± 0.007 Å
• c: 12.277 ± 0.007 Å
• α: 90.238 ± 0.01°
• β: 91.757 ± 0.01°
• γ: 108.391 ± 0.009°
• Cell volume: 1081.5 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes