Information card for entry 7154014

Structure parameters

• Chemical name: 3-[(1-methylcyclohex-1-en-4-yl)-methyloxy]-4-methylthiazole-2(3H)-thione
• Formula: C12 H17 N O S2
• Calculated formula: C12 H17 N O S2
• Title of publication: Annulated and bridged tetrahydrofurans from alkenoxyl radical cyclization.
• Authors of publication: Schur, Christine; Kelm, Harald; Gottwald, Thomas; Ludwig, Arne; Kneuer, Rainer; Hartung, Jens
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8288 - 8307
• a: 9.198 ± 0.0003 Å
• b: 13.3225 ± 0.0003 Å
• c: 10.6301 ± 0.0003 Å
• α: 90°
• β: 100.318 ± 0.003°
• γ: 90°
• Cell volume: 1281.55 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No