Information card for entry 2006856

Structure parameters

• Chemical name: 1-(2,4,5-trimethoxyphenyl)-1-butanone.
• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: O=C(c1c(OC)cc(OC)c(OC)c1)CCC
• Title of publication: Substituted Methoxybenzene Derivatives: C~8~H~9~NO~4~, C~9~H~11~NO~5~ and C~13~H~18~O~4~
• Authors of publication: Hoong-Kun Fun; Kandasamy Chinnakali; Kandasamy Sivakumar; Teng-Wah Sam; Siew-Eng How
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1859 - 1862
• a: 12.1275 ± 0.0012 Å
• b: 7.5965 ± 0.0007 Å
• c: 13.989 ± 0.0014 Å
• α: 90°
• β: 96.006 ± 0.009°
• γ: 90°
• Cell volume: 1281.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.132
• Weighted residual factors for significantly intense reflections: 0.1174
• Goodness-of-fit parameter for all reflections: 0.965
• Goodness-of-fit parameter for significantly intense reflections: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No