Information card for entry 2239128

Structure parameters

• Chemical name: (2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
• Formula: C12 H11 N3 S
• Calculated formula: C12 H11 N3 S
• SMILES: N#CC(=C\N(C)C)/c1nc2c(s1)cccc2
• Title of publication: (2<i>E</i>)-2-(1,3-Benzothiazol-2-yl)-3-(dimethylamino)prop-2-enenitrile
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Kariuki, Benson M.; Ali, Ali M.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o52 - o53
• a: 7.3785 ± 0.0002 Å
• b: 20.1801 ± 0.0004 Å
• c: 8.2706 ± 0.0002 Å
• α: 90°
• β: 112.947 ± 0.004°
• γ: 90°
• Cell volume: 1134.03 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes