Information card for entry 1548668

Structure parameters

• Chemical name: 3-[6-(4-Methoxyphenyl)-2-methylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)quinoline
• Formula: C26 H27 N5 O
• Calculated formula: C26 H27 N5 O
• SMILES: n1c(N2CCN(CC2)C)c(c2nc(nc(c3ccc(OC)cc3)c2)C)cc2c1cccc2
• Title of publication: 3-[6-(4-Methoxyphenyl)-2-methylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)quinoline
• Authors of publication: Singh, Vikram. D.; Anthal, Sumati; Desai, N. R.; Arunakumar, D. B.; Sreenivasa, S.; Kamni; Kant, Rajni
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180030
• a: 11.9896 ± 0.0009 Å
• b: 18.4215 ± 0.0013 Å
• c: 10.9903 ± 0.001 Å
• α: 90°
• β: 110.153 ± 0.009°
• γ: 90°
• Cell volume: 2278.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.137
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes