Information card for entry 2237285

Structure parameters

• Chemical name: 2-Hydroxy-3-methoxymethyl-5-methylbenzaldehyde
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: C(=O)c1cc(cc(c1O)COC)C
• Title of publication: 2-Hydroxy-3-methoxymethyl-5-methylbenzaldehyde
• Authors of publication: Gunasekaran, B.; Jayamani, A.; Sengottuvelan, N.; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o317
• a: 13.899 ± 0.003 Å
• b: 8.9184 ± 0.0019 Å
• c: 7.5043 ± 0.0016 Å
• α: 90°
• β: 94.098 ± 0.006°
• γ: 90°
• Cell volume: 927.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1203
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes