Information card for entry 2243090

Structure parameters

• Formula: C13 H18 N2 O3 S
• Calculated formula: C13 H18 N2 O3 S
• SMILES: S=C(N(CCO)CCO)NC(=O)c1ccc(cc1)C
• Title of publication: 3,3-Bis(2-hydroxyethyl)-1-[(4-methylphenyl)carbonyl]thiourea: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Azizan, Ainnul Hamidah Syahadah; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1472 - 1478
• a: 7.4051 ± 0.001 Å
• b: 10.6213 ± 0.0015 Å
• c: 18.569 ± 0.003 Å
• α: 90°
• β: 94.117 ± 0.002°
• γ: 90°
• Cell volume: 1456.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes