Information card for entry 7119584

Structure parameters

• Common name: 3Bz
• Chemical name: Ethyl 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-4-(4-nitrophenyl)-5-phenylnicotinate
• Formula: C33 H25 Cl N2 O5
• Calculated formula: C33 H25 Cl N2 O5
• SMILES: Clc1ccc(c2nc(c(c(c2c2ccccc2)c2ccc(N(=O)=O)cc2)C(=O)OCC)c2ccc(OC)cc2)cc1
• Title of publication: Tailor-made synthesis of fully alkylated/arylated nicotinates by FeCl3-mediated condensation of enamino esters with enones.
• Authors of publication: Hirai, Sho; Horikawa, Yurie; Asahara, Haruyasu; Nishiwaki, Nagatoshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 2390 - 2393
• a: 25.501 ± 0.007 Å
• b: 15.891 ± 0.005 Å
• c: 21.48 ± 0.005 Å
• α: 90°
• β: 137.701 ± 0.008°
• γ: 90°
• Cell volume: 5858 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No