Information card for entry 2016273

Structure parameters

• Chemical name: 2-Hydroxy-4,6-dimethoxy-3-(3-methylbutanoyl)benzaldehyde
• Formula: C14 H18 O5
• Calculated formula: C14 H18 O5
• SMILES: O=C(c1c(O)c(c(OC)cc1OC)C=O)CC(C)C
• Title of publication: 2-Hydroxy-4,6-dimethoxy-3-(3-methylbutanoyl)benzaldehyde
• Authors of publication: Bats, Jan W.; Gerlach, Matthias; Reggelin, Michael; Köck, Matthias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o664 - o666
• a: 7.2946 ± 0.001 Å
• b: 8.2775 ± 0.0013 Å
• c: 22.4 ± 0.003 Å
• α: 95.949 ± 0.006°
• β: 99.41 ± 0.008°
• γ: 90.099 ± 0.006°
• Cell volume: 1326.9 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes