Information card for entry 7119485

Structure parameters

• Chemical name: Ethyl 4-benzoyl-1-hydroxy-3-pentyl-2-naphthoate
• Formula: C25 H26 O4
• Calculated formula: C25 H26 O4
• SMILES: c1(c2ccccc2c(c(c1C(=O)OCC)CCCCC)C(=O)c1ccccc1)O
• Title of publication: Synthesis of 1,2,3,4-tetrasubstituted naphthalenes through a cascade reaction triggered by silyl acetal activation
• Authors of publication: Hikaru; Yanai; Nobuyuki; Ishii; Takashi; Matsumoto
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7974
• a: 14.1779 ± 0.0017 Å
• b: 7.8527 ± 0.0009 Å
• c: 19.28 ± 0.002 Å
• α: 90°
• β: 96.464 ± 0.0016°
• γ: 90°
• Cell volume: 2132.9 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No