Information card for entry 1547834

Structure parameters

• Formula: C24 H29 N O5 S
• Calculated formula: C24 H29 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](Oc3ccccc3[C@H]1CC(=O)OCC)CCCC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@H](Oc3ccccc3[C@@H]1CC(=O)OCC)CCCC2)c1ccc(cc1)C
• 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: 11.5447 ± 0.0007 Å
• b: 17.0612 ± 0.0009 Å
• c: 12.493 ± 0.0008 Å
• α: 90°
• β: 113.393 ± 0.007°
• γ: 90°
• Cell volume: 2258.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No