Information card for entry 8102789

Structure parameters

• Chemical name: methyl 2-(1-(2-cyanophenoxy)- 2-methoxy-2-oxoethyl)-4,5-dimethoxybenzoate
• Formula: C20 H19 N O7
• Calculated formula: C20 H19 N O7
• SMILES: O(c1cc(c(cc1OC)C(Oc1ccccc1C#N)C(=O)OC)C(=O)OC)C
• Title of publication: Crystal structure of methyl 2-(1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl)-4,5-dimethoxybenzoate, C20H19NO7
• Authors of publication: Ye-Chen Wang; Zhi-Yu Shao; Yun-Xia Deng; Xiao-Xia Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 439
• a: 8.7674 ± 0.0012 Å
• b: 10.0605 ± 0.0014 Å
• c: 11.1943 ± 0.0015 Å
• α: 72.845 ± 0.002°
• β: 82.103 ± 0.003°
• γ: 84.848 ± 0.002°
• Cell volume: 933.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.067
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No