Information card for entry 7120059

Structure parameters

• Chemical name: (E)-(3-oxo-2-tosylisoindolin-1-ylidene)methyl 4-methylbenzenesulfonate
• Formula: C10.222 N0.444 O2.667 S0.889
• Calculated formula: C10.2222 N0.444444 O2.66667 S0.888889
• SMILES: S(=O)(=O)(N1/C(=C/OS(=O)(=O)c2ccc(cc2)C)c2ccccc2C1=O)c1ccc(cc1)C
• 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: 7.83191 ± 0.00019 Å
• b: 12.3569 ± 0.0003 Å
• c: 22.7654 ± 0.0005 Å
• α: 104.436 ± 0.0019°
• β: 97.8284 ± 0.0019°
• γ: 93.8331 ± 0.0019°
• Cell volume: 2102.05 ± 0.09 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2412
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9913
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No