Information card for entry 2223870

Structure parameters

• Chemical name: 6-(4-Bromophenyl)-2-ethoxy-4-(2,4,6-trimethoxyphenyl)nicotinonitrile
• Formula: C23 H21 Br N2 O4
• Calculated formula: C23 H21 Br N2 O4
• SMILES: CCOc1nc(cc(c1C#N)c1c(OC)cc(cc1OC)OC)c1ccc(cc1)Br
• Title of publication: 6-(4-Bromophenyl)-2-ethoxy-4-(2,4,6-trimethoxyphenyl)nicotinonitrile
• Authors of publication: Chantrapromma, Suchada; Fun, Hoong-Kun; Suwunwong, Thitipone; Padaki, Mahesh; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2914 - o2915
• a: 14.1799 ± 0.0002 Å
• b: 18.0877 ± 0.0003 Å
• c: 16.6881 ± 0.0002 Å
• α: 90°
• β: 95.081 ± 0.001°
• γ: 90°
• Cell volume: 4263.37 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes