Information card for entry 1547009

Structure parameters

• Formula: C21 H19 N3 O2
• Calculated formula: C21 H19 N3 O2
• SMILES: O=C1N[C@@H]([C@@H](C1)c1ccc(cc1)C)C(=O)Nc1cccc2cccnc12
• Title of publication: Stereospecific Palladium-Catalyzed C-H Arylation of Pyroglutamic Acid Derivatives at the C3 Position Enabled by 8-Aminoquinoline as a Directing Group.
• Authors of publication: Verho, Oscar; Maetani, Micah; Melillo, Bruno; Zoller, Jochen; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4424 - 4427
• a: 8.727 ± 0.0004 Å
• b: 7.2341 ± 0.0003 Å
• c: 14.172 ± 0.0006 Å
• α: 90°
• β: 100.811 ± 0.0017°
• γ: 90°
• Cell volume: 878.83 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No