Information card for entry 1570630

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• Title of publication: Efficient iron-catalyzed direct acylation of amines with carboxylic acids and esters under oxygenated conditions
• Authors of publication: Obieta, Maria; Urgoitia, Garazi; Herrero, María Teresa; SanMartin, Raul
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 478 - 488
• a: 5.23281 ± 0.00004 Å
• b: 11.33461 ± 0.00009 Å
• c: 22.611 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.1 ± 0.019 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No