Information card for entry 7129497

Structure parameters

• Formula: C23 H17 N3 O2
• Calculated formula: C23 H17 N3 O2
• SMILES: O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1C(=N[C@@H]2c1ncccc1)c1ccccc1.O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1C(=N[C@H]2c1ncccc1)c1ccccc1
• Title of publication: Rh(i)-catalysed imine-directed C–H functionalization via the oxidative [3 + 2] cycloaddition of benzylamine derivatives with maleimides
• Authors of publication: Das, Amrita; Chatani, Naoto
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.6645 ± 0.0003 Å
• b: 6.1554 ± 0.0001 Å
• c: 20.4618 ± 0.0005 Å
• α: 90°
• β: 107.871 ± 0.002°
• γ: 90°
• Cell volume: 1757.88 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0413
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No