Information card for entry 1562942

Structure parameters

• Formula: C20 H15 N O3
• Calculated formula: C20 H15 N O3
• SMILES: O=C1N[C@H](c2c1cccc2)[C@H](c1oc(cc1)C=O)c1ccccc1.O=C1N[C@@H](c2c1cccc2)[C@@H](c1oc(cc1)C=O)c1ccccc1
• Title of publication: Tandem Aza-Heck Suzuki and Carbonylation Reactions of O-Phenyl Hydroxamic Ethers: Complex Lactams via Carboamination
• Authors of publication: Watson, Donald; Gao, Run-Duo; Shular, Scott
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.3278 ± 0.0015 Å
• b: 5.7994 ± 0.0006 Å
• c: 17.8481 ± 0.0017 Å
• α: 90°
• β: 103.677 ± 0.001°
• γ: 90°
• Cell volume: 1541.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No