Information card for entry 2209272

Structure parameters

• Chemical name: Ethyl 8-methoxy-2-oxo-2H-1-benzopyran-3-carboxylate
• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: o1c(=O)c(cc2cccc(OC)c12)C(=O)OCC
• Title of publication: Ethyl 8-methoxy-2-oxo-2<i>H</i>-1-benzopyran-3-carboxylate
• Authors of publication: Takahashi, Hajime; Takechi, Haruko; Kubo, Kanji; Matsumoto, Taisuke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2553 - o2555
• a: 6.8572 ± 0.0014 Å
• b: 10.644 ± 0.002 Å
• c: 15.78 ± 0.003 Å
• α: 90°
• β: 100.153 ± 0.014°
• γ: 90°
• Cell volume: 1133.7 ± 0.4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes