Information card for entry 2239328

Structure parameters

• Chemical name: 5,8-Dimethoxy-3,9-dimethyl-3a,4,9,9a-tetrahydro-4,9-epoxynaphtho[2,3-<i>d</i>]isoxazole
• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• SMILES: O1[C@H]2[C@@H]3[C@@H](ON=C3C)[C@]1(C)c1c2c(OC)ccc1OC.O1[C@@H]2[C@H]3[C@H](ON=C3C)[C@@]1(C)c1c2c(OC)ccc1OC
• Title of publication: 5,8-Dimethoxy-3,9-dimethyl-3a,4,9,9a-tetrahydro-4,9-epoxynaphtho[2,3-<i>d</i>]isoxazole
• 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: o544
• a: 9.0608 ± 0.0012 Å
• b: 14.3998 ± 0.0017 Å
• c: 10.1631 ± 0.0012 Å
• α: 90°
• β: 104.835 ± 0.003°
• γ: 90°
• Cell volume: 1281.8 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes