Information card for entry 2242345

Structure parameters

• Chemical name: 3-{(<i>E</i>)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea
• Formula: C18 H21 N3 O3
• Calculated formula: C18 H21 N3 O3
• SMILES: O=C(Nc1ccccc1)N/N=C(CCc1cc(OC)c(O)cc1)\C
• Title of publication: 3-{(<i>E</i>)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis
• Authors of publication: Tan, Ming Yueh; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 21 - 27
• a: 16.5464 ± 0.0004 Å
• b: 9.2184 ± 0.0002 Å
• c: 22.3975 ± 0.0004 Å
• α: 90°
• β: 100.494 ± 0.002°
• γ: 90°
• Cell volume: 3359.18 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes