Information card for entry 7153248

Structure parameters

• Common name: 2-(6-Methoxynaphthalen-2-yl)-4H-thiochromen-4-one
• Formula: C20 H14 O2 S
• Calculated formula: C20 H14 O2 S
• SMILES: s1c(cc(=O)c2c1cccc2)c1cc2c(cc1)cc(OC)cc2
• Title of publication: Microwave-assisted three-component coupling-addition-S(N)Ar (CASNAR) sequences to annelated 4H-thiopyran-4-ones.
• Authors of publication: Willy, Benjamin; Frank, Walter; Müller, Thomas J J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 90 - 95
• a: 13.6458 ± 0.001 Å
• b: 5.7353 ± 0.0003 Å
• c: 19.9386 ± 0.0014 Å
• α: 90°
• β: 106.548 ± 0.008°
• γ: 90°
• Cell volume: 1495.82 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No