Information card for entry 2226258

Structure parameters

• Chemical name: Dimethyl 2-(2,4,6-trimethoxybenzyl)malonate
• Formula: C15 H20 O7
• Calculated formula: C15 H20 O7
• SMILES: COC(=O)C(C(=O)OC)Cc1cc(c(c(c1)OC)OC)OC
• Title of publication: Dimethyl 2-(2,4,6-trimethoxybenzyl)malonate
• Authors of publication: Liu, Shou-Xin; Lu, Xin; Gao, Shi-Rui; Han, Jian-Rong; Zhen, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1384
• a: 11.6173 ± 0.0015 Å
• b: 8.1192 ± 0.001 Å
• c: 17.236 ± 0.002 Å
• α: 90°
• β: 103.968 ± 0.002°
• γ: 90°
• Cell volume: 1577.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes