Information card for entry 2235348

Structure parameters

• Chemical name: 6-Methoxymethoxy-7-trifluoromethyl-1,3-benzodioxole-5-carbaldehyde
• Formula: C11 H9 F3 O5
• Calculated formula: C11 H9 F3 O5
• SMILES: COCOc1c(C=O)cc2c(c1C(F)(F)F)OCO2
• Title of publication: 6-Methoxymethoxy-7-trifluoromethyl-1,3-benzodioxole-5-carbaldehyde
• Authors of publication: Wang, Yanfeng; Pan, Xinhui; Liu, Dexiu; Lou, Hong-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1981
• a: 9.3608 ± 0.001 Å
• b: 12.6895 ± 0.0014 Å
• c: 14.6765 ± 0.0016 Å
• α: 97.007 ± 0.002°
• β: 93.625 ± 0.002°
• γ: 102.983 ± 0.002°
• Cell volume: 1678.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes