Information card for entry 7204346

Structure parameters

• Formula: C12 H10 N2 O2 S
• Calculated formula: C12 H10 N2 O2 S
• SMILES: n1cc(n2c3ccccc3sc12)C(=O)OCC
• Title of publication: Efficient regioselective synthesis of triheterocyclic compounds: imidazo[2,1-b]benzothiazoles, pyrimido[2,1-b]benzothiazolones and pyrimido[2,1-b]benzothiazoles
• Authors of publication: Landreau, Cyrille; Deniaud, David; Evain, Michel; Reliquet, Alain; Meslin, Jean-Claude
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 741
• a: 14.4765 ± 0.0018 Å
• b: 11.1064 ± 0.0009 Å
• c: 14.5268 ± 0.0018 Å
• α: 90°
• β: 150.686 ± 0.015°
• γ: 90°
• Cell volume: 1143.5 ± 0.6 ų
• 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: 0.2261
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No