Information card for entry 7151435

Structure parameters

• Chemical name: bisnaphthalene-2,3-diol 2,3-di(p-methylbenzoyloxy)naphthalene complex
• Formula: C46 H36 O8
• Calculated formula: C46 H36 O8
• SMILES: c1(O)cc2c(cc1O)cccc2.O(c1cc2ccccc2cc1OC(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C.c1(c(cc2ccccc2c1)O)O
• Title of publication: Isolation of an inclusion complex of naphthol and its benzoate as an intermediate in the solvent-free benzoylation reaction of naphthol
• Authors of publication: Nakamatsu, Seiken; Yoshizawa, Kazuhiro; Toyota, Sinji; Toda, Fumio; Matijasic, Ivanka
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 2231
• a: 7.448 ± 0.001 Å
• b: 15.243 ± 0.001 Å
• c: 31.849 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3615.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P c n b
• Hall space group symbol: -P 2b 2ac
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No