Information card for entry 1505995

Structure parameters

• Chemical name: 6-methoxy-3,3-dimethyl-4,8-di(thiophen-2-yl)chroman-2-one
• Formula: C20 H18 O3 S2
• Calculated formula: C20 H18 O3 S2
• SMILES: c1c(C2c3c(c(c4cccs4)cc(c3)OC)OC(=O)C2(C)C)scc1
• Title of publication: Unprecedented reactivity pattern of chromium fischer carbene complexes. Direct application to one-pot synthesis of 4-aryl-3,4-dihydrocoumarins on a multigram scale.
• Authors of publication: Barluenga, José; Andina, Facundo; Aznar, Fernando
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2703 - 2706
• a: 10.899 ± 0.001 Å
• b: 11.019 ± 0.001 Å
• c: 15.357 ± 0.001 Å
• α: 90 ± 0.002°
• β: 92.158 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 1843 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2498
• Weighted residual factors for all reflections included in the refinement: 0.2904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No