Information card for entry 2234193

Structure parameters

• Chemical name: 1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline
• Formula: C16 H13 N3 S
• Calculated formula: C16 H13 N3 S
• SMILES: s1c2ccccc2nc1N1N=C(CC1)c1ccccc1
• Title of publication: 1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline
• Authors of publication: Li, Dong-Feng; Zhu, Xiao-Fei; Guan, Shuang; Hou, Rui-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1248
• a: 16.946 ± 0.008 Å
• b: 5.449 ± 0.003 Å
• c: 17.306 ± 0.011 Å
• α: 90°
• β: 119.96 ± 0.02°
• γ: 90°
• Cell volume: 1384.5 ± 1.4 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes