Information card for entry 7061320

Structure parameters

• Chemical name: 1,3,3-trimethyl-2-oxabicycle[2.2.2]oct-5-yl acetate
• Formula: C12 H20 O3
• Calculated formula: C12 H20 O3
• Title of publication: Experimental and theoretical insights into the formation of weak hydrogen bonds and H⋯H bonding interactions in the solid-state structure of two eucalyptol derivatives
• Authors of publication: Galvez, Carolina E.; Piro, Oscar E.; Echeverría, Gustavo A.; Robles, Norma Lis; Lezama, José O. G.; Sankaran, Sankaran Venkatachalam; Thamotharan, Subbiah; Villecco, Margarita B.; Loandos, María del H.; Gil, Diego M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 5690 - 5704
• a: 5.9803 ± 0.0005 Å
• b: 7.9085 ± 0.0007 Å
• c: 13.5905 ± 0.0012 Å
• α: 88.056 ± 0.007°
• β: 87.341 ± 0.007°
• γ: 70.216 ± 0.008°
• Cell volume: 604.06 ± 0.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No