Information card for entry 2103487

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=c1ccc2c(o1)cccc2
• Title of publication: Electron density study of 2<i>H</i>-chromene-2-thione
• Authors of publication: Munshi, Parthapratim; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1011 - 1017
• a: 4.0515 ± 0.0002 Å
• b: 10.1749 ± 0.0007 Å
• c: 17.6519 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 727.67 ± 0.07 ų
• Cell temperature: 90 ± 0.2 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 significantly intense reflections: 0.0217
• Weighted residual factors for all reflections included in the refinement: 0.0223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No