Information card for entry 2242123

Structure parameters

• Chemical name: (1<i>S</i>,4<i>R</i>,6<i>S</i>)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
• Formula: C10 H18 O2
• Calculated formula: C10 H18 O2
• SMILES: O[C@@H]1[C@]2(OC([C@@H](C1)CC2)(C)C)C
• Title of publication: Structural elucidation of a hydroxy‒cineole product obtained from cytochrome P450 monooxygenase CYP101J2 catalysed transformation of 1,8-cineole
• Authors of publication: Collis, Gavin E.; Unterweger, Birgit; Dumsday, Geoff J.; Forsyth, Craig M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1242 - 1245
• a: 6.3121 ± 0.0001 Å
• b: 10.5611 ± 0.0002 Å
• c: 7.9925 ± 0.0002 Å
• α: 90°
• β: 112.126 ± 0.003°
• γ: 90°
• Cell volume: 493.57 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes