Information card for entry 7213441

Structure parameters

• Chemical name: 5-(8'-Methoxynaphthyl-1'-methylidene)-1,3-dioxan-4,6-dione
• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• SMILES: O1C(=O)C(=C\c2cccc3cccc(OC)c23)/C(=O)OC1(C)C
• Title of publication: Attractive and repulsive effects in the interactions between electron-rich and electron-deficient groups in peri-substituted naphthalenes
• Authors of publication: O’Leary, Jane; Bell, Paul C.; Wallis, John D.; Schweizer, W. Bernd
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 133
• a: 10.291 ± 0.002 Å
• b: 11.607 ± 0.003 Å
• c: 12.988 ± 0.003 Å
• α: 90°
• β: 105.42°
• γ: 90°
• Cell volume: 1495.5 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No