Information card for entry 2202643

Structure parameters

• Chemical name: N,N-(2-bezothiazole)(2-pyridylmethyl)amine
• Formula: C13 H11 N3 S
• Calculated formula: C13 H11 N3 S
• SMILES: s1c2ccccc2nc1NCc1ncccc1
• Title of publication: <i>N,N</i>-(2-benzothiazole)(2-pyridylmethyl)amine
• Authors of publication: Chen,Zhen-Feng; Tang,Yun-Zhi; Shi,Shao-Ming; Wang, Xian-Wen; Liang, Hong; Yu, Kai-Bei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1461 - o1463
• a: 20.144 ± 0.004 Å
• b: 9.774 ± 0.002 Å
• c: 11.586 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes