Information card for entry 2011236

Structure parameters

• Chemical name: O-Isopropyl N-(2-furoyl)thiocarbamate
• Formula: C9 H11 N O3 S
• Calculated formula: C9 H11 N O3 S
• SMILES: CC(OC(=S)NC(=O)c1ccco1)C
• Title of publication: <i>O</i>-Isopropyl <i>N</i>-(2-furoyl)thiocarbamate
• Authors of publication: Morales, Angel Dago; Novoa de Armas, Héctor; Blaton, Norbert M.; Peeters, Oswald M.; De Ranter, Camiel J.; Márquez, Heidy; Hernández, Ramón Pomés
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1042 - 1043
• a: 7.679 ± 0.004 Å
• b: 7.004 ± 0.005 Å
• c: 10.372 ± 0.005 Å
• α: 90°
• β: 107.43 ± 0.04°
• γ: 90°
• Cell volume: 532.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes