Information card for entry 2203784

Structure parameters

• Chemical name: rac-5-Acetyl-6-(4-nitrophenyl)-6,7-dihydro-5H-1,3-dioxolo[4,5-g]quinoline-8-one
• Formula: C18 H14 N2 O6
• Calculated formula: C18 H14 N2 O6
• SMILES: O1COc2cc3N(C(=O)C)C(c4ccc(N(=O)=O)cc4)CC(=O)c3cc12
• Title of publication: <i>rac</i>-5-Acetyl-6-(4-nitrophenyl)-6,7-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]quinoline-8-one: chains of rings built from C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Ortíz, Angy; Cuervo, Paola; Abonia, Rodrigo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1057 - o1059
• a: 6.5253 ± 0.0002 Å
• b: 21.4286 ± 0.0005 Å
• c: 10.8198 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1512.91 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes