Information card for entry 2016704

Structure parameters

• Chemical name: 1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate
• Formula: C17 H20 O8
• Calculated formula: C17 H20 O8
• SMILES: C(C(Cc1cc2c(cc1)OCO2)(C(=O)OC)C(=O)OC)C(=O)OCC
• Title of publication: 1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate
• Authors of publication: Hathaway, Bruce A.; Kilgore, Uriah J.; Bond, Marcus R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o456 - o458
• a: 10.3799 ± 0.0002 Å
• b: 11.7642 ± 0.0002 Å
• c: 14.5275 ± 0.0003 Å
• α: 90°
• β: 109.478 ± 0.0008°
• γ: 90°
• Cell volume: 1672.44 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes