Information card for entry 2239363

Structure parameters

• Chemical name: <i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-3-fluorobenzamide
• Formula: C12 H15 F N2 O2 S
• Calculated formula: C12 H15 F N2 O2 S
• SMILES: OCCN(C(=S)NC(=O)c1cccc(c1)F)CC
• Title of publication: <i>N</i>-[Ethyl(2-hydroxyethyl)carbamothioyl]-3-fluorobenzamide
• Authors of publication: Awang, Nor Wahida.; Hasbullah, Siti Aishah; Yusoff, Siti Fairus M.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o570
• a: 6.0205 ± 0.0003 Å
• b: 12.9441 ± 0.0006 Å
• c: 17.1071 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.16 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes