Information card for entry 1558509

Structure parameters

• Chemical name: 3-Butyl-7-fluoro-2-hydroxy-1-naphthaldehyde
• Formula: C15 H15 F O2
• Calculated formula: C15 H15 F O2
• SMILES: Fc1ccc2cc(c(O)c(C=O)c2c1)CCCC
• Title of publication: Benzannulation of Isobenzopyryliums with Electron-Rich Alkynes: A Modular Access to β-Functionalized Naphthalenes
• Authors of publication: Wu, An; Qian, Hui; Zhao, Wanxiang; Sun, Jianwei
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.37471 ± 0.00014 Å
• b: 19.0645 ± 0.0003 Å
• c: 9.32895 ± 0.00018 Å
• α: 90°
• β: 111.872 ± 0.002°
• γ: 90°
• Cell volume: 1217.19 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No