Information card for entry 1519205

Structure parameters

• Formula: C14 H21 N3 O3 S
• Calculated formula: C14 H21 N3 O3 S
• SMILES: S=C(NCC)Nc1ncccc1OCC(=O)OC(C)(C)C
• Title of publication: t-Butyl-2-(2-(ethoxycarbothioylamino)-3-pyridyloxy)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: 106
• 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
• Ambient diffraction 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 all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No