Information card for entry 2214593

Structure parameters

• Chemical name: 2,4-Diacetylquinoline
• Formula: C13 H11 N O2
• Calculated formula: C13 H11 N O2
• SMILES: O=C(c1nc2c(c(c1)C(=O)C)cccc2)C
• Title of publication: 2,4-Diacetylquinoline
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Narayana, B.; Mayekar, Anil. N.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3557 - o3557
• a: 7.5285 ± 0.0006 Å
• b: 15.0366 ± 0.0012 Å
• c: 9.7202 ± 0.0007 Å
• α: 90°
• β: 105.704 ± 0.009°
• γ: 90°
• Cell volume: 1059.28 ± 0.15 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 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: 0.16
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes