Information card for entry 2243869

Structure parameters

• Chemical name: 1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea
• Formula: C17 H19 N3 O S
• Calculated formula: C17 H19 N3 O S
• SMILES: S=C(Nc1ccccc1)N/N=C(\C)CCc1ccc(O)cc1
• Title of publication: 1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 788 - 794
• a: 8.0605 ± 0.0006 Å
• b: 9.5635 ± 0.0006 Å
• c: 11.4397 ± 0.0006 Å
• α: 70.578 ± 0.005°
• β: 82.671 ± 0.005°
• γ: 68.723 ± 0.006°
• Cell volume: 774.95 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.043
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes