Information card for entry 2206426

Structure parameters

• Chemical name: 3-(4,6-Dimethylpyrimidin-2-yl)-2-methylchromen-4-one
• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: c12ccccc1oc(c(c2=O)Sc1nc(cc(C)n1)C)C
• Title of publication: 3-(4,6-Dimethylpyrimidin-2-yl)-2-methylchromen-4-one
• Authors of publication: Wei Huang; Deyou Teng; Zhongzhen Zhou; Guangfu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2510 - o2512
• a: 7.0515 ± 0.0009 Å
• b: 10.2953 ± 0.0012 Å
• c: 11.0039 ± 0.0013 Å
• α: 113.247 ± 0.002°
• β: 91.839 ± 0.002°
• γ: 92.225 ± 0.002°
• Cell volume: 732.46 ± 0.15 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes