Information card for entry 7238969

Structure parameters

• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• Title of publication: Functionalized polar 1,2,4-trioxanes as building blocks by singlet oxygenation of 4-hydroxy tiglic acid using the solvent deuterium isotope trick
• Authors of publication: Griesbeck, Axel G.; Schlundt, Viktor; Neudörfl, Jörg M.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 20
• Pages of publication: 7265
• a: 6.0548 ± 0.0019 Å
• b: 6.263 ± 0.0016 Å
• c: 17.151 ± 0.005 Å
• α: 92.206 ± 0.018°
• β: 90.083 ± 0.015°
• γ: 115.426 ± 0.014°
• Cell volume: 586.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1503
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No