Information card for entry 2242165

Structure parameters

• Chemical name: <i>N</i>-(2-Benzoyl-5-ethynylphenyl)quinoline-2-carboxamide
• Formula: C25 H16 N2 O2
• Calculated formula: C25 H16 N2 O2
• SMILES: O=C(Nc1c(C(=O)c2ccccc2)ccc(c1)C#C)c1nc2c(cccc2)cc1
• Title of publication: Crystal structure of <i>N</i>-(2-benzoyl-5-ethynylphenyl)quinoline-2-carboxamide
• Authors of publication: Peña-Solórzano, Diana; König, Burkhard; Sierra, Cesar A.; Ochoa-Puentes, Cristian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 602 - 605
• a: 20.2686 ± 0.0003 Å
• b: 7.58016 ± 0.00011 Å
• c: 12.6109 ± 0.0002 Å
• α: 90°
• β: 107.6 ± 0.0017°
• γ: 90°
• Cell volume: 1846.83 ± 0.05 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes