Information card for entry 7238970

Structure parameters

• Formula: C12 H11 N O7
• Calculated formula: C12 H11 N O7
• 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: 9.8007 ± 0.0003 Å
• b: 6.1104 ± 0.0004 Å
• c: 21.5634 ± 0.001 Å
• α: 90°
• β: 112.699 ± 0.003°
• γ: 90°
• Cell volume: 1191.33 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No