Information card for entry 2243280

Structure parameters

• Chemical name: 1-(1,3-Benzothiazol-2-yl)-3-(2-hydroxyethyl)imidazolidin-2-one
• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: s1c2c(nc1N1CCN(C1=O)CCO)cccc2
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-(1,3-benzothiazol-2-yl)-3-(2-hydroxyethyl)imidazolidin-2-one
• Authors of publication: Srhir, Mohamed; Sebbar, Nada Kheira; Hökelek, Tuncer; Moussaif, Ahmed; Mague, Joel T.; Hamou Ahabchane, Noureddine; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 370 - 376
• a: 7.2863 ± 0.0002 Å
• b: 13.9178 ± 0.0005 Å
• c: 11.6156 ± 0.0004 Å
• α: 90°
• β: 98.866 ± 0.001°
• γ: 90°
• Cell volume: 1163.85 ± 0.07 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: 0.0315
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes