Information card for entry 7129498

Structure parameters

• Formula: C16 H13 N3 O2 S
• Calculated formula: C16 H13 N3 O2 S
• SMILES: s1c(C2=N[C@H](c3ncccc3)[C@@H]3[C@H]2C(=O)N(C3=O)C)ccc1.s1c(C2=N[C@@H](c3ncccc3)[C@H]3[C@@H]2C(=O)N(C3=O)C)ccc1
• 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: 10.7589 ± 0.0002 Å
• b: 7.7499 ± 0.0001 Å
• c: 16.8477 ± 0.0003 Å
• α: 90°
• β: 100.056 ± 0.002°
• γ: 90°
• Cell volume: 1383.19 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No