Information card for entry 1547826

Structure parameters

• Formula: C26 H25 N O5 S
• Calculated formula: C26 H25 N O5 S
• SMILES: S(=O)(=O)(N1C(c2ccccc2)CO/C(=C\C(=O)OCC)c2c1cccc2)c1ccc(C)cc1
• Title of publication: Synthesis of Benzo[1,4]heterocycles using Palladium Catalyzed Heck Reaction to Vinylogous Carbonates/Carbamates: Unexpected Formation of Indoles via Carbopalladation Intercepted by Nucleopalladation.
• Authors of publication: Gharpure, Santosh J.; Anuradha, Dandela
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6136 - 6139
• a: 14.411 ± 0.003 Å
• b: 12.274 ± 0.003 Å
• c: 13.749 ± 0.003 Å
• α: 90°
• β: 112.87 ± 0.002°
• γ: 90°
• Cell volume: 2240.8 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No