Information card for entry 7238968

Structure parameters

• Formula: C11 H16 O5
• Calculated formula: C11 H16 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: 19.425 ± 0.003 Å
• b: 6.0562 ± 0.0008 Å
• c: 20.621 ± 0.004 Å
• α: 90°
• β: 116.361 ± 0.006°
• γ: 90°
• Cell volume: 2173.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1968
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No