Information card for entry 2021794

Structure parameters

• Chemical name: 2,4,6-Tricyclobutyl-1,3,5-trioxane
• Formula: C15 H24 O3
• Calculated formula: C15 H24 O3
• SMILES: [C@H]1(C2CCC2)O[C@H](O[C@H](O1)C1CCC1)C1CCC1
• Title of publication: Synthesis and structure of 2,4,6-tricyclobutyl-1,3,5-trioxane
• Authors of publication: Shorunov, Sergey V.; Bermeshev, Maxim V.; Demchuk, Dmitry V.; Nelyubina, Yulia V.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1578
• a: 9.9966 ± 0.0012 Å
• b: 9.9966 ± 0.0012 Å
• c: 7.9461 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 687.68 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 185
• Hermann-Mauguin space group symbol: P 63 c m
• Hall space group symbol: P 6c -2
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No