Information card for entry 4519342

Structure parameters

• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: N(C(=O)c1ccccc1)(c1ncccn1)C(=O)OC(C)(C)C
• Title of publication: Palladium-NHC (NHC = N-heterocyclic Carbene)-Catalyzed Suzuki–Miyaura Cross-Coupling of Alkyl Amides
• Authors of publication: Wang, Chang-An; Rahman, Md. Mahbubur; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2426 - 2433
• a: 11.5366 ± 0.0015 Å
• b: 9.0589 ± 0.0008 Å
• c: 30.02 ± 0.003 Å
• α: 90°
• β: 98.806 ± 0.01°
• γ: 90°
• Cell volume: 3100.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2512
• Residual factor for significantly intense reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.2691
• Weighted residual factors for all reflections included in the refinement: 0.3405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No