Information card for entry 1547829

Structure parameters

• Formula: C22 H22 N2 O8
• Calculated formula: C22 H22 N2 O8
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)OCC[C@H]1O[C@@H]2[C@@H](Oc3c1cccc3)CCCC2.O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)OCC[C@@H]1O[C@H]2[C@H](Oc3c1cccc3)CCCC2
• 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: 9.377 ± 0.002 Å
• b: 10.292 ± 0.002 Å
• c: 12.467 ± 0.004 Å
• α: 75.494 ± 0.017°
• β: 70.702 ± 0.016°
• γ: 64.502 ± 0.015°
• Cell volume: 1016.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• 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 significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No