Information card for entry 1549721

Structure parameters

• Chemical name: Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate
• Formula: C19 H16 O5
• Calculated formula: C19 H16 O5
• SMILES: o1c2ccccc2c(=O)cc1c1ccccc1OCC(=O)OCC
• Title of publication: Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate
• Authors of publication: Goyal, Navneet; Do, Camilla; Donahue, James P.; Mague, Joel T.; Foroozesh, Maryam
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x180993
• a: 4.6852 ± 0.0001 Å
• b: 17.5786 ± 0.0005 Å
• c: 18.8573 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.07 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes