Information card for entry 2200618

Structure parameters

• Common name: 2-thiocoumarin
• Chemical name: 2H-chromene-2-thione
• Formula: C9 H6 O S
• Calculated formula: C9 H6 O S
• SMILES: S=c1oc2c(cccc2)cc1
• Title of publication: 2<i>H</i>-Chromene-2-thione
• Authors of publication: Munshi, Parthapratim; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1175 - o1176
• a: 4.126 ± 0.001 Å
• b: 17.779 ± 0.003 Å
• c: 10.268 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 753.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1638
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes