Information card for entry 4035921

Structure parameters

• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: O1[C@]2(N(C(=O)c3c2ccc(c3)C)[C@@H](C(C)C)C1=O)c1ccccc1.O1[C@@]2(N(C(=O)c3c2ccc(c3)C)[C@H](C(C)C)C1=O)c1ccccc1
• Title of publication: Diastereoselective Synthesis of Oxazoloisoindolinones via Cascade Pd-Catalyzed ortho-Acylation of N-Benzoyl α-Amino Acid Derivatives and Subsequent Double Intramolecular Cyclizations.
• Authors of publication: Jing, Kun; Wang, Xiang-Nan; Wang, Guan-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 161 - 172
• a: 13.3398 ± 0.0001 Å
• b: 9.9841 ± 0.0001 Å
• c: 25.3045 ± 0.0002 Å
• α: 90°
• β: 96.555 ± 0.001°
• γ: 90°
• Cell volume: 3348.17 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No