Information card for entry 2021731

Structure parameters

• Chemical name: (<i>E</i>)-2-(2-Fluorobenzylidene)-7-methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Formula: C18 H15 F O2
• Calculated formula: C18 H15 F O2
• SMILES: c1c(ccc2CCC(=C\c3c(cccc3)F)/C(=O)c12)OC
• Title of publication: Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives
• Authors of publication: Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 7.3336 ± 0.0006 Å
• b: 7.9301 ± 0.0007 Å
• c: 12.578 ± 0.0012 Å
• α: 107.14 ± 0.008°
• β: 104.982 ± 0.007°
• γ: 94.285 ± 0.007°
• Cell volume: 666.16 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes