Information card for entry 2312777

Structure parameters

• Chemical name: Ethyl 8-methoxy-2-oxo-2<i>H</i>-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: Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
• Authors of publication: Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 170 - 180
• a: 6.8708 ± 0.0003 Å
• b: 10.6766 ± 0.0005 Å
• c: 15.7872 ± 0.0008 Å
• α: 90°
• β: 100.253 ± 0.002°
• γ: 90°
• Cell volume: 1139.6 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No