Information card for entry 2237696

Structure parameters

• Chemical name: Ethyl 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: o1c2cc(OCC(=O)OCC)ccc2ccc1=O
• Title of publication: Ethyl 2-[(2-oxo-2<i>H</i>-chromen-7-yl)oxy]acetate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Aich, Krishnendu; Das, Sangita; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o502
• a: 8.1435 ± 0.0002 Å
• b: 16.4887 ± 0.0004 Å
• c: 10.5506 ± 0.0003 Å
• α: 90°
• β: 125.882 ± 0.002°
• γ: 90°
• Cell volume: 1147.84 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes