Information card for entry 1505392

Structure parameters

• Formula: C19 H18 O3 S
• Calculated formula: C19 H18 O3 S
• SMILES: S1[C@](O)([C@@]2([C@@](OC2=O)([C@@H]1C)c1ccccc1)C)c1ccccc1.S1[C@@](O)([C@]2([C@](OC2=O)([C@H]1C)c1ccccc1)C)c1ccccc1
• Title of publication: Synthesis of multisubstituted furans, pyrroles, and thiophenes via ynolates.
• Authors of publication: Shindo, Mitsuru; Yoshimura, Yutaka; Hayashi, Maiko; Soejima, Hiroe; Yoshikawa, Takashi; Matsumoto, Kenji; Shishido, Kozo
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 1963 - 1966
• a: 13.031 ± 0.003 Å
• b: 9.94 ± 0.002 Å
• c: 13.631 ± 0.003 Å
• α: 90°
• β: 113.908 ± 0.013°
• γ: 90°
• Cell volume: 1614.1 ± 0.6 ų
• Cell temperature: 123.1 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: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No