Information card for entry 8106002

Structure parameters

• Formula: C22 H19 N O7
• Calculated formula: C22 H19 N O7
• SMILES: o1c(=O)ccc2c1c(c(OC)cc2)C/C=C(COC(=O)c1ccc(N(=O)=O)cc1)\C
• Title of publication: The crystal structure of (E)-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-2-en-1-yl 4-nitrobenzoate, C22H19NO7
• Authors of publication: Yu, Xiang; Peng, Lu; Wang, Xin; Chen, Ya-Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1269 - 1270
• a: 7.5742 ± 0.0004 Å
• b: 20.0688 ± 0.0012 Å
• c: 13.2932 ± 0.0008 Å
• α: 90°
• β: 102.469 ± 0.002°
• γ: 90°
• Cell volume: 1973 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No