Information card for entry 1547832

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: O=C(OCC)c1cn([C@H]2[C@H](O)CCCC2)c2c1cccc2.O=C(OCC)c1cn([C@@H]2[C@@H](O)CCCC2)c2c1cccc2
• 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: 11.018 ± 0.011 Å
• b: 11.202 ± 0.011 Å
• c: 12.907 ± 0.011 Å
• α: 76.79 ± 0.04°
• β: 79.73 ± 0.04°
• γ: 84.52 ± 0.04°
• Cell volume: 1524 ± 3 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 all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No