Information card for entry 2215771

Structure parameters

• Chemical name: S-Methyl 5-methylpyrazine-2-carbothioate
• Formula: C7 H8 N2 O S
• Calculated formula: C7 H8 N2 O S
• SMILES: S(C(=O)c1ncc(nc1)C)C
• Title of publication: <i>S</i>-Methyl 5-methylpyrazine-2-carbothioate
• Authors of publication: Aubert, Emmanuel; Mamane, Victor; Fort, Yves
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4306 - o4307
• a: 3.9934 ± 0.0002 Å
• b: 13.8082 ± 0.0005 Å
• c: 14.3502 ± 0.0004 Å
• α: 90°
• β: 97.008 ± 0.004°
• γ: 90°
• Cell volume: 785.38 ± 0.05 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes