Information card for entry 2237239

Structure parameters

• Chemical name: (<i>E</i>)-3-Dimethylamino-1-(1,3-thiazol-2-yl)prop-2-en-1-one
• Formula: C8 H10 N2 O S
• Calculated formula: C8 H10 N2 O S
• SMILES: CN(/C=C/C(=O)c1nccs1)C
• Title of publication: (<i>E</i>)-3-Dimethylamino-1-(1,3-thiazol-2-yl)prop-2-en-1-one
• Authors of publication: You, Xin-Yu; Shi, Yao-Jie; Yu, Luo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o18
• a: 5.6252 ± 0.0002 Å
• b: 22.5957 ± 0.0008 Å
• c: 7.5777 ± 0.0003 Å
• α: 90°
• β: 109.498 ± 0.004°
• γ: 90°
• Cell volume: 907.93 ± 0.06 ų
• Cell temperature: 135 ± 0.1 K
• Ambient diffraction temperature: 135 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes