Information card for entry 1563267

Structure parameters

• Formula: C17 H22 N2 O2 S
• Calculated formula: C17 H22 N2 O2 S
• SMILES: c1cc2c(cccc2N2CCN(CC2)C(=O)OC(C)(C)C)s1
• Title of publication: Benzyloxycalix[8]arene supported Pd-NHC cinnamyl complexes for Buchwald-Hartwig C-N cross-couplings
• Authors of publication: Schulz, Emmanuelle; Abi Fayssal, Sandra; Naret, Timothée; Huc, Vincent; Buendia, Julien; Martini, Cyril
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• a: 10.3118 ± 0.0003 Å
• b: 9.8749 ± 0.0003 Å
• c: 16.4567 ± 0.0005 Å
• α: 90°
• β: 105.396 ± 0.001°
• γ: 90°
• Cell volume: 1615.62 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0332
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No