Information card for entry 7131754

Structure parameters

• Formula: C26 H27 N O6
• Calculated formula: C26 H27 N O6
• SMILES: OC1([C@@H]2[C@@H](c3cc(ccc3O)C)C(=O)N(C2=O)Cc2ccccc2)C(=O)CC(CC1=O)(C)C.OC1([C@H]2[C@H](c3cc(ccc3O)C)C(=O)N(C2=O)Cc2ccccc2)C(=O)CC(CC1=O)(C)C
• Title of publication: Carboamination and olefination: <i>ortho</i> C-H functionalization of phenoxyacetamide.
• Authors of publication: Nanda, Tanmayee; Dhal, Shubham Kumar; Das Adhikari, Gopal Krushna; Prusty, Namrata; Ravikumar, Ponneri C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 14.1511 ± 0.0006 Å
• b: 11.6784 ± 0.0004 Å
• c: 14.2759 ± 0.0006 Å
• α: 90°
• β: 104.905 ± 0.004°
• γ: 90°
• Cell volume: 2279.89 ± 0.16 ų
• Cell temperature: 297.6 ± 0.7 K
• Ambient diffraction temperature: 297.6 ± 0.7 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: 0.0632
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No