Information card for entry 2215792

Structure parameters

• Chemical name: <i>O</i>-methyl 3,4-dimethylpyrrole-2-thiocarboxylate
• Formula: C8 H11 N O S
• Calculated formula: C8 H11 N O S
• SMILES: S=C(OC)c1[nH]cc(c1C)C
• Title of publication: Hydrogen-bond thio acceptors in <i>O</i>-methyl 3,4-dimethylpyrrole-2-thiocarboxylate
• Authors of publication: Kerscher, Tobias; Klüfers, Peter; Kügel, Wolfgang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4217 - o4217
• a: 7.4399 ± 0.0002 Å
• b: 13.9413 ± 0.0005 Å
• c: 8.4118 ± 0.0002 Å
• α: 90°
• β: 96.928 ± 0.002°
• γ: 90°
• Cell volume: 866.12 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes