Information card for entry 2235828

Structure parameters

• Common name: ortho-vanillin
• Chemical name: 2-Hydroxy-3-methoxybenzaldehyde
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=Cc1c(O)c(OC)ccc1
• Title of publication: 2-Hydroxy-3-methoxybenzaldehyde (<i>o</i>-vanillin) revisited
• Authors of publication: Shin, David; Müller, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2336 - o2337
• a: 24.367 ± 0.005 Å
• b: 24.407 ± 0.003 Å
• c: 4.7786 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2842 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes