Information card for entry 1542726

Structure parameters

• Chemical name: (1a<i>R</i>*,2<i>R</i>*,7<i>S</i>*,7a<i>S</i>*)-<i>rel</i>-3,6-Dimethoxy-2-methyl-1a,2,7,7a-tetrahydro-2,7-epoxy-1<i>H</i>-cyclopropa[<i>b</i>]naphthalene
• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: O1[C@@H]2c3c([C@]1([C@H]1[C@@H]2C1)C)c(OC)ccc3OC.O1[C@H]2c3c([C@@]1([C@@H]1[C@H]2C1)C)c(OC)ccc3OC
• Title of publication: (1a<i>R</i>*,2<i>R</i>*,7<i>S</i>*,7a<i>S</i>*)-<i>rel</i>-3,6-Dimethoxy-2-methyl-1a,2,7,7a-tetrahydro-2,7-epoxy-1<i>H</i>-cyclopropa[<i>b</i>]naphthalene
• Authors of publication: Lough, Alan J.; Carlson, Emily; Tam, William
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160341
• a: 16.401 ± 0.002 Å
• b: 6.9386 ± 0.0009 Å
• c: 20.666 ± 0.002 Å
• α: 90°
• β: 97.089 ± 0.003°
• γ: 90°
• Cell volume: 2333.8 ± 0.5 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes