Information card for entry 2312779

Structure parameters

• Chemical name: Ethyl 8-methoxy-2-sulfanylidene-2<i>H</i>-chromene-3-carbothioate
• Formula: C13 H12 O3 S2
• Calculated formula: C13 H12 O3 S2
• SMILES: S=c1oc2c(cc1C(=S)OCC)cccc2OC
• 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: 6.9815 ± 0.0003 Å
• b: 11.7185 ± 0.0004 Å
• c: 15.9642 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1306.07 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No