Information card for entry 2108611

Structure parameters

• Chemical name: 4-Methyl-3-[(tetrahydro-2H-pyran-2-yl) oxy] thiazole-2(3H)-thione
• Formula: C9 H13 N O2 S2
• Calculated formula: C9 H13 N O2 S2
• Title of publication: Charge density of 4-methyl-3-[(tetrahydro-2<i>H</i>-pyran-2-yl)oxy]thiazole-2(3<i>H</i>)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study
• Authors of publication: Vénosová, Barbora; Koziskova, Julia; Kožíšek, Jozef; Herich, Peter; Lušpai, Karol; Petricek, Vaclav; Hartung, Jens; Müller, Mike; Hübschle, Christian B.; van Smaalen, Sander; Bucinsky, Lukas
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 9.8106 ± 0.0001 Å
• b: 10.5345 ± 0.0001 Å
• c: 10.4312 ± 0.0001 Å
• α: 90°
• β: 91.787 ± 0.001°
• γ: 90°
• Cell volume: 1077.54 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.041
• Residual factor for significantly intense reflections: 0.014
• Weighted residual factors for all reflections included in the refinement: 0.017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.865
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No