Information card for entry 1562941

Structure parameters

• Formula: C16 H17 N O
• Calculated formula: C16 H17 N O
• SMILES: O=C1N[C@@H]2[C@@H]([C@@H]3C[C@H]1[C@H]2C3)/C=C/c1ccccc1.O=C1N[C@H]2[C@H]([C@H]3C[C@@H]1[C@@H]2C3)/C=C/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: 13.1732 ± 0.0009 Å
• b: 6.5528 ± 0.0005 Å
• c: 15.2376 ± 0.0011 Å
• α: 90°
• β: 105.385 ± 0.001°
• γ: 90°
• Cell volume: 1268.2 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No