Information card for entry 2017199

Structure parameters

• Chemical name: 6-(3,4,5-trimethoxyphenyl)-6,7-dihydro- 5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]quinolin-8(5<i>H</i>)-one
• Formula: C19 H19 N O6
• Calculated formula: C19 H19 N O6
• SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(N1)cc1c(c2)OCO1
• Title of publication: Conformational and configurational disorder in 6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]quinolin-8(5<i>H</i>)-one and 6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5<i>H</i>-1,3-dioxolo[4,5-<i>g</i>]quinolin-8-one: a hydrogen-bonded chain of rings and π-stacked hydrogen-bonded chains
• Authors of publication: Cuervo, Paola; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o326 - o330
• a: 27.0927 ± 0.0008 Å
• b: 9.6631 ± 0.0004 Å
• c: 14.4579 ± 0.0006 Å
• α: 90°
• β: 117.925 ± 0.002°
• γ: 90°
• Cell volume: 3344.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes