Information card for entry 2234764

Structure parameters

• Chemical name: 1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea
• Formula: C13 H19 N3 O S
• Calculated formula: C13 H19 N3 O S
• SMILES: S=C(NC)N/N=C(C)/CCc1ccc(OC)cc1
• Title of publication: 1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea
• Authors of publication: Tan, Ming-Yueh; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1461 - o1462
• a: 9.6344 ± 0.0004 Å
• b: 11.1759 ± 0.0006 Å
• c: 13.4619 ± 0.0008 Å
• α: 80.324 ± 0.005°
• β: 87.103 ± 0.004°
• γ: 76.36 ± 0.004°
• Cell volume: 1388.48 ± 0.13 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: 0.0382
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes