Information card for entry 2014548

Structure parameters

• Chemical name: 6-(4-Bromophenyl)-6,7-dihydro-1,3-dioxolo[4,5-g]quinolin-8(5H)-one
• Formula: C16 H12 Br N O3
• Calculated formula: C16 H12 Br N O3
• SMILES: Brc1ccc(C2Nc3cc4OCOc4cc3C(=O)C2)cc1
• Title of publication: 6-(4-Bromophenyl)-6,7-dihydro-1,3-dioxolo[4,5-<i>g</i>]quinolin-8(5<i>H</i>)-one: bilayers built from N—H···O, C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Cuervo, Paola; Abonia, Rodrigo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o827 - o829
• a: 21.247 ± 0.0011 Å
• b: 5.8263 ± 0.0003 Å
• c: 11.4131 ± 0.0006 Å
• α: 90°
• β: 98.197 ± 0.003°
• γ: 90°
• Cell volume: 1398.41 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes