Information card for entry 7132376

Structure parameters

• Formula: C14 H9 N O
• Calculated formula: C14 H9 N O
• SMILES: O=C(c1ccc(cc1)C#N)c1ccccc1
• Title of publication: Synthesis of unsymmetrical ketones via dual catalysed cross-coupling of α,β-unsaturated carboxylic acids with aryldiazonium salts
• Authors of publication: Chand, Shiv; Sharma, Anup Kumar; Pandey, Anand Kumar; Singh, Krishna Nand
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 3.9049 ± 0.0005 Å
• b: 23.03 ± 0.003 Å
• c: 11.4621 ± 0.0012 Å
• α: 90°
• β: 92.136 ± 0.007°
• γ: 90°
• Cell volume: 1030.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1108
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No