Information card for entry 2020926

Structure parameters

• Chemical name: (<i>E</i>)-4-(5-Bromo-2-hydroxybenzylidene)-6-hydroxy-8-methoxy-3,4-dihydrobenzo[<i>b</i>]oxepin-5(2<i>H</i>)-one
• Formula: C18 H15 Br O5
• Calculated formula: C18 H15 Br O5
• SMILES: Brc1ccc(c(/C=C2/C(=O)c3c(cc(cc3O)OC)OCC2)c1)O
• Title of publication: Synthesis, crystal structure and activity evaluation of novel 3,4-dihydro-1-benzoxepin-5(2<i>H</i>)-one derivatives as protein‒tyrosine kinase (PTK) inhibitors
• Authors of publication: Li, Ning; Yao, Binrong; Wang, Chunhua; Meng, Qingguo; Hou, Guige
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 1003 - 1009
• a: 11.96 ± 0.004 Å
• b: 9.025 ± 0.003 Å
• c: 14.981 ± 0.004 Å
• α: 90°
• β: 96.768 ± 0.006°
• γ: 90°
• Cell volume: 1605.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0636
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes