Information card for entry 2243418

Structure parameters

• Chemical name: 2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate
• Formula: C12 H16 N2 O3 S
• Calculated formula: C12 H16 N2 O3 S
• SMILES: S=C(N)N(CCO)CCOC(=O)c1ccccc1
• Title of publication: 2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 933 - 939
• a: 7.1608 ± 0.0002 Å
• b: 8.8771 ± 0.0002 Å
• c: 10.0728 ± 0.0002 Å
• α: 96.815 ± 0.002°
• β: 96.057 ± 0.002°
• γ: 95.99 ± 0.002°
• Cell volume: 627.78 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes