Information card for entry 7054892

Structure parameters

• Chemical name: 2-(3-methoxyphenyl)bezothiazole
• Formula: C22.4 H17.6 N1.6 O1.6 S1.6
• Calculated formula: C22.4 H17.6 N1.6 O1.6 S1.6
• SMILES: s1c(nc2c1cccc2)c1cccc(OC)c1
• Title of publication: Formation of a nanorod shaped ionogel and its high catalytic activity for one-pot synthesis of benzothiazoles
• Authors of publication: Sharma, Pankaj; Gupta, Monika; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5116
• a: 14.4054 ± 0.0013 Å
• b: 6.3686 ± 0.0005 Å
• c: 25.906 ± 0.003 Å
• α: 90°
• β: 101.775 ± 0.01°
• γ: 90°
• Cell volume: 2326.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2778
• Residual factor for significantly intense reflections: 0.1935
• Weighted residual factors for significantly intense reflections: 0.4242
• Weighted residual factors for all reflections included in the refinement: 0.4848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No