Information card for entry 2212354

Structure parameters

• Chemical name: 2-(4'-(dimethylamino)phenyl)-6-methoxybenzothiazole
• Formula: C16 H16 N2 O S
• Calculated formula: C16 H16 N2 O S
• SMILES: s1c2c(nc1c1ccc(N(C)C)cc1)ccc(OC)c2
• Title of publication: 2-[4-(Dimethylamino)phenyl]-6-methoxy-1,3-benzothiazole
• Authors of publication: Chen, Xiang-Ji; Yu, Ping-Rong; Wang, Wu-Shang; Liu, Bo-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o595 - o596
• a: 14.997 ± 0.003 Å
• b: 5.9717 ± 0.0012 Å
• c: 15.617 ± 0.003 Å
• α: 90°
• β: 101.24 ± 0.03°
• γ: 90°
• Cell volume: 1371.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes