Information card for entry 2237473

Structure parameters

• Chemical name: Methyl 4-(4-fluoroanilino)-1,2,6-tris(4-fluorophenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
• Formula: C31 H24 F4 N2 O2
• Calculated formula: C31 H24 F4 N2 O2
• SMILES: O=C(OC)C1=C(C[C@H](N([C@@H]1c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(F)cc1.O=C(OC)C1=C(C[C@@H](N([C@H]1c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(F)cc1
• Title of publication: Methyl 4-(4-fluoroanilino)-1,2,6-tris(4-fluorophenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
• Authors of publication: Anthal, Sumati; Brahmachari, Goutam; Das, Suvankar; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o373 - o374
• a: 9.799 ± 0.0002 Å
• b: 10.7316 ± 0.0004 Å
• c: 13.7395 ± 0.0004 Å
• α: 110.797 ± 0.003°
• β: 100.338 ± 0.002°
• γ: 96.323 ± 0.002°
• Cell volume: 1304.81 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes