Information card for entry 2234189

Structure parameters

• Chemical name: 2-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1,3-benzothiazole
• Formula: C14 H9 N O2 S
• Calculated formula: C14 H9 N O2 S
• SMILES: c12ccccc1sc(c1ccc3c(c1)OCO3)n2
• Title of publication: 2-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1,3-benzothiazole
• Authors of publication: Lakshmanan, D.; Murugavel, S.; Selvakumar, R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o961
• a: 6.3356 ± 0.0002 Å
• b: 16.3222 ± 0.0005 Å
• c: 22.0471 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2279.91 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes