Information card for entry 7245205

Structure parameters

• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: c1(cc(ccc1)C)C(=O)N/C(=N\c1ccccc1)Nc1ccccc1
• Title of publication: Base-promoted direct amidation of esters: beyond the current scope and practical applications
• Authors of publication: Slavchev, Ivaylo; Ward, Jas. S.; Rissanen, Kari; Dobrikov, Georgi M.; Simeonov, Svilen
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 32
• Pages of publication: 20555 - 20562
• a: 8.7084 ± 0.0003 Å
• b: 10.204 ± 0.0005 Å
• c: 19.0448 ± 0.0007 Å
• α: 90°
• β: 92.691 ± 0.004°
• γ: 90°
• Cell volume: 1690.46 ± 0.12 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No