Information card for entry 1518650

Structure parameters

• Formula: C25 H22 Cl N O4
• Calculated formula: C25 H22 Cl N O4
• SMILES: ClCC(=O)O[C@H]1[C@@](N(c2c1cccc2)C(=O)OC)(Cc1ccccc1)c1ccccc1.ClCC(=O)O[C@@H]1[C@](N(c2c1cccc2)C(=O)OC)(Cc1ccccc1)c1ccccc1
• 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: 8.5929 ± 0.0002 Å
• b: 9.9207 ± 0.0003 Å
• c: 13.6227 ± 0.0006 Å
• α: 73.585 ± 0.001°
• β: 78.745 ± 0.001°
• γ: 86.593 ± 0.001°
• Cell volume: 1092.53 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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 all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No