Information card for entry 8106158

Structure parameters

• Formula: C16 H19 Cl O6
• Calculated formula: C16 H19 Cl O6
• SMILES: Clc1c(C2OCC(C(=O)OCC)(CO2)C(=O)OCC)cccc1
• Title of publication: Crystal structure of diethyl 2-(2-chlorophenyl)-1,3-dioxane-5,5-dicarboxylate, C16H19Cl1O6
• Authors of publication: Yuan, Lin; Zhang, Min; Yuan, Xian-You; Liu, Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 377 - 378
• a: 7.827 ± 0.008 Å
• b: 9.253 ± 0.009 Å
• c: 12.978 ± 0.013 Å
• α: 101.91 ± 0.011°
• β: 100.04 ± 0.011°
• γ: 110.345 ± 0.01°
• Cell volume: 830.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No