Information card for entry 2013624

Structure parameters

• Chemical name: methyl 2-(4-methyl-2-thioxo-2,3-dihydrothiazol-3-yloxy)propanoate
• Formula: C8 H11 N O3 S2
• Calculated formula: C8 H11 N O3 S2
• SMILES: S1C=C(N(OC(C(=O)OC)C)C1=S)C
• Title of publication: Uncovering stereochemical relations in a compound with a stereogenic N—O axis: methyl 2-(4-methyl-2-thioxo-2,3-dihydrothiazol-3-yloxy)propanoate
• Authors of publication: Hartung, Jens; Schwarz, Michaela; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o682 - o684
• a: 7.802 ± 0.001 Å
• b: 8.622 ± 0.001 Å
• c: 9.441 ± 0.001 Å
• α: 113.84 ± 0.01°
• β: 91.18 ± 0.01°
• γ: 109.04 ± 0.01°
• Cell volume: 540.52 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes