Information card for entry 7061321

Structure parameters

• Chemical name: 1,3,3-trimethyl-2-oxabicycle[2.2.2]oct-5,8-yl acetate
• Formula: C14 H22 O5
• Calculated formula: C14 H22 O5
• SMILES: C12(C[C@@H](C([C@@H](C1)OC(=O)C)C(C)(C)O2)OC(=O)C)C
• 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: 7.6744 ± 0.0004 Å
• b: 19.7633 ± 0.0009 Å
• c: 10.3173 ± 0.0006 Å
• α: 90°
• β: 109.582 ± 0.006°
• γ: 90°
• Cell volume: 1474.33 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No