Information card for entry 2011268

Structure parameters

• Chemical name: (1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
• Formula: C16 H26 O3
• Calculated formula: C16 H26 O3
• SMILES: [C@H]12C(=O)C(CCC3(C[C@H]1CC[C@H]2C)OCCO3)(C)C
• Title of publication: (1<i>R</i>,8<i>R</i>,11<i>R</i>)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one and (1<i>R</i>,2<i>R</i>,8<i>R</i>,11<i>R</i>)-3,3,11-trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
• Authors of publication: Yoshinobu Inouye
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e361 - e362
• a: 15.594 ± 0.003 Å
• b: 16.837 ± 0.002 Å
• c: 5.6919 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.172
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes