Information card for entry 1547827

Structure parameters

• Formula: C24 H27 N O5 S
• Calculated formula: C24 H27 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](OC(=C\C(=O)OCC)/c3c1cccc3)CCCC2)c1ccc(C)cc1.S(=O)(=O)(N1[C@H]2[C@H](OC(=C\C(=O)OCC)/c3c1cccc3)CCCC2)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: 9.304 ± 0.005 Å
• b: 10.764 ± 0.006 Å
• c: 11.843 ± 0.006 Å
• α: 98.386 ± 0.007°
• β: 96.739 ± 0.006°
• γ: 109.699 ± 0.006°
• Cell volume: 1086.9 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No