Information card for entry 7120058

Structure parameters

• Chemical name: (E)-(3-oxoisobenzofuran-1(3H)-ylidene)methyl 4-methylbenzenesulfonate
• Formula: C16 H12 O5 S
• Calculated formula: C16 H12 O5 S
• SMILES: S(=O)(=O)(O/C=C1/OC(=O)c2ccccc12)c1ccc(C)cc1
• Title of publication: Heteroannulation Enabled by a Bimetallic Rh(III)/Ag(I) Relay Catalysis: Application in Total Synthesis of Aristolactams BII
• Authors of publication: Ji, Wei-Wei; Lin, E.; Li, Qingjiang; Wang, Honggen
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.99567 ± 0.00015 Å
• b: 20.3803 ± 0.0003 Å
• c: 8.08882 ± 0.00013 Å
• α: 90°
• β: 102.546 ± 0.0016°
• γ: 90°
• Cell volume: 1447.55 ± 0.04 ų
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0436
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No