Information card for entry 2211866

Structure parameters

• Chemical name: 3-(4,6-Dimethylpyrimidin-2-ylsulfanyl)-2,2-dimethylchroman-4-one
• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: Cc1cc(C)nc(n1)SC1C(=O)c2c(cccc2)OC1(C)C
• Title of publication: 3-(4,6-Dimethylpyrimidin-2-ylsulfanyl)-2,2-dimethylchroman-4-one
• Authors of publication: Pei-Liang Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o370 - o371
• a: 8.3523 ± 0.0012 Å
• b: 9.1835 ± 0.0013 Å
• c: 11.4241 ± 0.0016 Å
• α: 92.954 ± 0.002°
• β: 99.926 ± 0.003°
• γ: 105.329 ± 0.002°
• Cell volume: 828.1 ± 0.2 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: 0.0872
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes