Information card for entry 2225494

Structure parameters

• Chemical name: Diethyl 2-{(dibenzylamino)[4-(trifluoromethyl)phenyl]methyl}malonate
• Formula: C29 H30 F3 N O4
• Calculated formula: C29 H30 F3 N O4
• SMILES: CCOC(=O)C(C(c1ccc(cc1)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC
• Title of publication: Diethyl 2-{(dibenzylamino)[4-(trifluoromethyl)phenyl]methyl}malonate
• Authors of publication: Meskini, Ihssan; Daoudi, Maria; Daran, Jean-Claude; Zouihri, Hafid; Kerbal, Abdelali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o961 - o962
• a: 13.4131 ± 0.0003 Å
• b: 23.6608 ± 0.0005 Å
• c: 17.3769 ± 0.0003 Å
• α: 90°
• β: 96.826 ± 0.001°
• γ: 90°
• Cell volume: 5475.72 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes