Information card for entry 2010951

Structure parameters

• Formula: C12 H14 N2 O3 S2
• Calculated formula: C12 H14 N2 O3 S2
• SMILES: s1nc2n(cccc2OCC(=O)OC(C)(C)C)c1=S
• Title of publication: <i>tert</i>-Butyl 2-[2-(ethoxycarbothioylamino)-3-pyridyloxy]acetate and <i>tert</i>-butyl 2-(3-thioxopyrido[2,1-<i>c</i>][1,2,4]thiadiazol-8-yloxy)acetate
• Authors of publication: Coles, Simon J.; Douheret, David; Hursthouse, Michael B.; Kilburn, Jeremy D.; Rossi, Sara
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: e224 - e226
• a: 15.521 ± 0.003 Å
• b: 6.827 ± 0.001 Å
• c: 13.574 ± 0.003 Å
• α: 90°
• β: 100.06 ± 0.03°
• γ: 90°
• Cell volume: 1416.2 ± 0.5 ų
• Cell temperature: 150 ± 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 significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes