Information card for entry 1519206

Structure parameters

• Formula: C12 H14 N2 O3 S2
• Calculated formula: C12 H14 N2 O3 S2
• SMILES: S1N=c2n(cccc2OCC(=O)OC(C)(C)C)C1=S
• Title of publication: t-Butyl-2-(3-thioxopyrido(2,1-c)(1,2,4)thiadiazol-8-yloxy)acetate
• Authors of publication: Rossi, S.; Kilburn, J. D.; Hursthouse, Michael B.; Douheret, D.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1999
• Pages of publication: 107
• 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
• Ambient diffraction 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 all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1218
• 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: No