Information card for entry 7154705

Structure parameters

• Chemical name: (S)-3-(thiophen-3-yl)-1,3-dihydro-2-benzofuran-1-one
• Formula: C12 H8 O2 S
• Calculated formula: C12 H8 O2 S
• SMILES: s1cc([C@@H]2OC(=O)c3c2cccc3)cc1
• Title of publication: Enantioselective addition of arylboronic acids to methyl 2-formylbenzoates by using a ruthenium/Me-BIPAM catalyst for synthesis of chiral 3-aryl-isobenzofuranones.
• Authors of publication: Yohda, Masaaki; Yamamoto, Yasunori
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 44
• Pages of publication: 10874 - 10880
• a: 6.1577 ± 0.001 Å
• b: 7.3665 ± 0.0013 Å
• c: 11.253 ± 0.002 Å
• α: 90°
• β: 91.935 ± 0.005°
• γ: 90°
• Cell volume: 510.15 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No