Information card for entry 2210468

Structure parameters

• Common name: (E)-7-[3-(3-chlorocinnamoyl)oxy]-4-methylcoumarin
• Chemical name: 4-methyl-2-oxo-2H-1-benzopyran-7-yl 3-(3-chlorophenyl)prop-2-enoate
• Formula: C19 H13 Cl O4
• Calculated formula: C19 H13 Cl O4
• SMILES: Clc1cc(/C=C/C(=O)Oc2ccc3C(=CC(=O)Oc3c2)C)ccc1
• Title of publication: (<i>E</i>)-7-[(3-Chlorocinnamoyl)oxy]-4-methylcoumarin
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4350 - o4352
• a: 3.912 ± 0.002 Å
• b: 32.035 ± 0.016 Å
• c: 12.671 ± 0.007 Å
• α: 90°
• β: 91.442 ± 0.008°
• γ: 90°
• Cell volume: 1587.4 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No