Information card for entry 1558508

Structure parameters

• Chemical name: 3-Butyl-2-hydroxy-1-naphthaldehyde
• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: Oc1c(c2ccccc2cc1CCCC)C=O
• 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: 12.389 ± 0.0005 Å
• b: 12.5456 ± 0.0004 Å
• c: 7.5297 ± 0.0003 Å
• α: 90°
• β: 99.928 ± 0.004°
• γ: 90°
• Cell volume: 1152.8 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No