Information card for entry 4112956

Structure parameters

• Formula: C20 H16 O3 S
• Calculated formula: C20 H16 O3 S
• SMILES: s1cc(C(=C\c2cc3OCOc3cc2)/c2ccc(OC)cc2)cc1
• Title of publication: Sequential Assembly Strategy for Tetrasubstituted Olefin Synthesis Using Vinyl 2-Pyrimidyl Sulfide as a Platform
• Authors of publication: Kenichiro Itami; Masahiro Mineno; Nobuhiro Muraoka; Jun-ichi Yoshida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11778 - 11779
• a: 9.8578 ± 0.0002 Å
• b: 8.8632 ± 0.0002 Å
• c: 19.536 ± 0.002 Å
• α: 90°
• β: 90.691 ± 0.003°
• γ: 90°
• Cell volume: 1706.77 ± 0.18 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 2.593
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No