Information card for entry 2210215

Structure parameters

• Common name: 3-(Benzotriazol-1-yl)-5-ethyl-2,6-dimethyl-4-(3-nitrophenyl)- 1,4-dihydropyridine-3,5-dicarboxylate ethyl acetate hemisolvate
• Chemical name: 3-(Benzotriazol-1-yl)-5-ethyl-2,6-dimethyl-4-(3-nitrophenyl)- 1,4-dihydropyridine-3,5-dicarboxylate ethyl acetate hemisolvate
• Formula: C25 H25 N5 O7
• Calculated formula: C25 H25 N5 O7
• Title of publication: 3-(Benzotriazol-1-yl) 5-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate ethyl acetate hemisolvate
• Authors of publication: Sun, Feng-Xia; Fu, De-Cai; Yu, Yi-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4207 - o4208
• a: 10.2988 ± 0.0013 Å
• b: 17.092 ± 0.002 Å
• c: 14.2211 ± 0.0017 Å
• α: 90°
• β: 90.162 ± 0.004°
• γ: 90°
• Cell volume: 2503.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes