Information card for entry 2212092

Structure parameters

• Chemical name: (E)-Methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate
• Formula: C15 H13 Cl N2 O4
• Calculated formula: C15 H13 Cl N2 O4
• SMILES: Clc1cc(Oc2ccccc2C(=C\OC)/C(=O)OC)ncn1
• Title of publication: (<i>E</i>)-Methyl 2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate
• Authors of publication: Hong-Fei Ma; Hong-Sheng Jia; Shan Liu; Fan Wen; Bin-Lin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o526 - o527
• a: 13.2642 ± 0.0011 Å
• b: 7.7971 ± 0.0007 Å
• c: 14.2757 ± 0.0012 Å
• α: 90°
• β: 96.88 ± 0.03°
• γ: 90°
• Cell volume: 1465.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes