Information card for entry 2225589

Structure parameters

• Chemical name: 3-(Benzothiazol-2-yl)-3-(prop-2-ynyl)hex-5-yn-2-one
• Formula: C16 H13 N O S
• Calculated formula: C16 H13 N O S
• SMILES: C#CCC(c1nc2c(s1)cccc2)(C(=O)C)CC#C
• Title of publication: 3-(Benzothiazol-2-yl)-3-(prop-2-ynyl)hex-5-yn-2-one
• Authors of publication: Baryala, Yamna; Zerzouf, Abdelfettah; Salem, Moussa; Essassi, El Mokhtar; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o857
• a: 7.7913 ± 0.0001 Å
• b: 30.2051 ± 0.0006 Å
• c: 12.4437 ± 0.0002 Å
• α: 90°
• β: 106.161 ± 0.001°
• γ: 90°
• Cell volume: 2812.74 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0825
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes