Information card for entry 2221189

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-4-methyl-2,6-diphenyl-4<i>H</i>-thiopyran
• Formula: C25 H22 O S
• Calculated formula: C25 H22 O S
• SMILES: COc1ccc(cc1)C1(C)C=C(SC(=C1)c1ccccc1)c1ccccc1
• Title of publication: 4-(4-Methoxyphenyl)-4-methyl-2,6-diphenyl-4<i>H</i>-thiopyran
• Authors of publication: Rahmani, Hossein; Pirelahi, Hooshang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o605
• a: 14.1567 ± 0.0002 Å
• b: 7.6138 ± 0.0001 Å
• c: 36.1457 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3896.01 ± 0.1 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes