Information card for entry 2239332

Structure parameters

• Chemical name: 1-(3-Hydroxy-5,8-dimethoxy-4-methyl-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl)ethan-1-one
• Formula: C15 H18 O5
• Calculated formula: C15 H18 O5
• SMILES: O1[C@H]2[C@H]([C@@H](O)[C@]1(C)c1c(OC)ccc(OC)c21)C(=O)C.O1[C@@H]2[C@@H]([C@H](O)[C@@]1(C)c1c(OC)ccc(OC)c21)C(=O)C
• Title of publication: 1-(3-Hydroxy-5,8-dimethoxy-4-methyl-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl)ethan-1-one
• Authors of publication: Lough, Alan J.; Nagireddy, Jaipal R.; Tam, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o545
• a: 10.3091 ± 0.0004 Å
• b: 9.1309 ± 0.0004 Å
• c: 29.2552 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2753.8 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes