Information card for entry 1518649

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O[C@H]1[C@@](N(c2c1cccc2)C(=O)OC)(c1ccccc1)C.O[C@@H]1[C@](N(c2c1cccc2)C(=O)OC)(c1ccccc1)C
• Title of publication: Palladium-catalyzed diastereoselective oxyarylation of 2-alkylindoles.
• Authors of publication: Ramella, Vincenzo; He, Zhiheng; Daniliuc, Constantin G.; Studer, Armido
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 664 - 667
• a: 8.9854 ± 0.0003 Å
• b: 18.5028 ± 0.0005 Å
• c: 9.4678 ± 0.0003 Å
• α: 90°
• β: 109.249 ± 0.002°
• γ: 90°
• Cell volume: 1486.07 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No