Information card for entry 7212911

Structure parameters

• Common name: Ethyl 10-benzoyl-7-hydroxy-7-(trifluoromethyl)- 1,2,3,4,5,7,8,9-octahydropyrido (1,2-a)(1,3)diazepine-8-carboxylate
• Chemical name: Ethyl 10-benzoyl-7-hydroxy-7-(trifluoromethyl)-1,2,3,4,5,7,8,9-octahydropyrido [1,2-a][1,3]diazepine-8-carboxylate
• Formula: C20 H22 F3 N2 O4.5
• Calculated formula: C20 H22 F3 N2 O4.5
• Title of publication: Three-component solvent-free synthesis of highly substituted bicyclic pyridines containing a ring-junction nitrogen
• Authors of publication: Yan, Shengjiao; Chen, Yulan; Liu, Lin; He, Nengqin; Lin, Jun
• Journal of publication: Green Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 2043
• a: 35.238 ± 0.003 Å
• b: 35.238 ± 0.003 Å
• c: 8.3319 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8959.8 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No