Information card for entry 2010950

Structure parameters

• Formula: C14 H20 N2 O4 S
• Calculated formula: C14 H20 N2 O4 S
• SMILES: S=C(OCC)Nc1ncccc1OCC(=O)OC(C)(C)C
• 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: 10.661 ± 0.002 Å
• b: 11.852 ± 0.002 Å
• c: 13.501 ± 0.003 Å
• α: 76.85 ± 0.03°
• β: 81.35 ± 0.03°
• γ: 72.12 ± 0.03°
• Cell volume: 1575 ± 0.6 ų
• Cell temperature: 150 ± 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 significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes