Information card for entry 2223108

Structure parameters

• Chemical name: Methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3,3-dimethoxypropanoate
• Formula: C16 H17 Cl N2 O5
• Calculated formula: C16 H17 Cl N2 O5
• SMILES: Clc1ncnc(Oc2c(C(C(OC)OC)C(=O)OC)cccc2)c1
• Title of publication: Methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3,3-dimethoxypropanoate
• Authors of publication: Sheng, Chao; Xu, Qing-Bing; Liu, Yuan-Yuan; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2117
• a: 9.503 ± 0.0019 Å
• b: 10.051 ± 0.002 Å
• c: 11.162 ± 0.002 Å
• α: 101.24 ± 0.03°
• β: 108.47 ± 0.03°
• γ: 113.42 ± 0.03°
• Cell volume: 862.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes