Information card for entry 2205991

Structure parameters

• Common name: 3,4-Methylenedioxy-benzaldehyde
• Chemical name: 3,4-Methylenedioxybenzaldehyde
• Formula: C8 H6 O3
• Calculated formula: C8 H6 O3
• SMILES: C(=O)c1cc2c(cc1)OCO2
• Title of publication: 3,4-Methylenedioxybenzaldehyde
• Authors of publication: Wang, Shui; Wang, Jing-Kang; Chen, Dong-Xiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1888 - o1889
• a: 7.1738 ± 0.0014 Å
• b: 6.3367 ± 0.0013 Å
• c: 14.782 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 672 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes