Information card for entry 2020485

Structure parameters

• Chemical name: 4-(2-Methoxyphenyl)-4-thiazoline-2-thione
• Formula: C10 H9 N O S2
• Calculated formula: C10 H9 N O S2
• Title of publication: Conformation and tautomerism of methoxy-substituted 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic and <i>ab initio</i> investigation
• Authors of publication: Balti, Monaem; Norberg, Bernadette; Efrit, Mohamed Lotfi; Lanners, Steve; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 421 - 425
• a: 8.4228 ± 0.0001 Å
• b: 7.9082 ± 0.0001 Å
• c: 16.2102 ± 0.0003 Å
• α: 90°
• β: 97.152 ± 0.002°
• γ: 90°
• Cell volume: 1071.35 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes