Information card for entry 2209608

Structure parameters

• Chemical name: 4-Bromo-β-(2-oxoquinolin-4-yloxy)cinnamonitrile
• Formula: C18 H11 Br N2 O2
• Calculated formula: C18 H11 Br N2 O2
• SMILES: [nH]1c(=O)cc(O\C(=C/C#N)c2ccc(Br)cc2)c2ccccc12
• Title of publication: 4-Bromo-β-(2-oxoquinolin-4-yloxy)cinnamonitrile: a three-dimensional framework structure built from N—H···O and C—H···O hydrogen bonds, and bromo‒carbonyl and aromatic π‒π stacking interactions
• Authors of publication: Cruz, Silvia; Torre, Jose M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3056 - o3058
• a: 8.986 ± 0.0002 Å
• b: 12.4111 ± 0.0003 Å
• c: 13.6138 ± 0.0003 Å
• α: 90°
• β: 92.006 ± 0.002°
• γ: 90°
• Cell volume: 1517.36 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes