Information card for entry 4037008

Structure parameters

• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: c1(ccc(NC(c2ccccc2)C(=O)OCC)cc1)C(=O)O
• Title of publication: Synthesis of Aminobenzoic Acid Derivatives via Chemoselective Carbene Insertion into the -NH Bond Catalyzed by Cu(I) Complex.
• Authors of publication: Ramakrishna, Kankanala; Sivasankar, Chinnappan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6609 - 6616
• a: 7.9587 ± 0.0006 Å
• b: 9.949 ± 0.0009 Å
• c: 10.9208 ± 0.001 Å
• α: 112.261 ± 0.008°
• β: 103.489 ± 0.007°
• γ: 90.299 ± 0.007°
• Cell volume: 773.98 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.1049
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No