Information card for entry 7250351

Structure parameters

• Chemical name: 1,3,3-trimethyl-2-oxabicycle[2.2.2] octane-5,8-diol
• Formula: C10 H20 O4
• Calculated formula: C10 H20 O4
• Title of publication: Supramolecular assembly mediated by hydrogen bonds and weak noncovalent interactions in two eucalyptol derivatives with potential antineoplastic activity: crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking analysis
• Authors of publication: Galvez, Carolina E.; Piro, Oscar E.; Echeverría, Gustavo A.; Vignesh, Krishnan; Thamotharan, Subbiah; Loandos, María del H.; Gil, Diego M.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 3806 - 3822
• a: 15.9487 ± 0.0008 Å
• b: 7.4063 ± 0.0004 Å
• c: 9.5158 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.01 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No