Information card for entry 7109563

Structure parameters

• Formula: C20 H21 N3 O3
• Calculated formula: C15 H21 N3 O3
• SMILES: O=N(=O)c1cc(NC2CCCCC2)c(cc1)/C(=N/OC)C
• Title of publication: [Cp*RhCl2]2-catalyzed ortho-C-H bond amination of acetophenone o-methyloximes with primary N-chloroalkylamines: convenient synthesis of N-alkyl-2-acylanilines
• Authors of publication: Ka-Ho Ng; Zhongyuan Zhou; Wing-Yiu Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7031
• a: 7.2262 ± 0.0002 Å
• b: 9.2507 ± 0.0002 Å
• c: 11.412 ± 0.0003 Å
• α: 102.15 ± 0.001°
• β: 92.359 ± 0.001°
• γ: 92.367 ± 0.001°
• Cell volume: 744.17 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No