Information card for entry 7204317

Structure parameters

• Chemical name: 1,4-Epoxynaphthalene-2,3-dicarboxylic acid, 1-(4-pyridyl)- 1,2,3,4-tetrahydro-6,7-dimethoxy-, dimethyl ester, (1beta, 2beta , 3beta , 4beta)-rel- (9CI)
• Formula: C21 H21 N O7
• Calculated formula: C21 H21 N O7
• SMILES: O1[C@H]2[C@H]([C@H]([C@@]1(c1cc(OC)c(OC)cc21)c1ccncc1)C(=O)OC)C(=O)OC.O1[C@@H]2[C@@H]([C@@H]([C@]1(c1cc(OC)c(OC)cc21)c1ccncc1)C(=O)OC)C(=O)OC
• Title of publication: Synthetic and mechanistic study of the acid-promoted aromatisation of the Diels‒Alder adduct: 6,7-dimethoxy-1-(4-pyridyl)-1,4-epoxytetrahydronaphthalene-2,3-dicarboxylate
• Authors of publication: Sugahara, Masakatsu; Moritani, Yasunori; Kuroda, Tooru; Kondo, Kazuhiko; Ukita, Tatsuzo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 768
• a: 9.159 ± 0.002 Å
• b: 16.895 ± 0.001 Å
• c: 13.252 ± 0.001 Å
• α: 90°
• β: 109.87 ± 0.01°
• γ: 90°
• Cell volume: 1928.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.45
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No