Information card for entry 2214984

Structure parameters

• Chemical name: (1<i>R</i>,4<i>S</i>)-(-)-1,7,7-Trimethyl-3,3-ethylenedioxybicyclo- [2.2.1]heptan-2-one
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: [C@]12(C(=O)C3([C@@H](CC1)C2(C)C)OCCO3)C
• Title of publication: (1<i>R</i>,4<i>S</i>)-({-})-3,3-Ethylenedioxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Authors of publication: Boyle, Grant A.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3765 - o3765
• a: 7.2169 ± 0.0008 Å
• b: 11.8122 ± 0.0014 Å
• c: 13.2986 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes