Information card for entry 7158766

Structure parameters

• Formula: C13 H11 Br N2 O3 S
• Calculated formula: C13 H11 Br N2 O3 S
• SMILES: Brc1ccc(NC(=O)c2scnc2C(=O)OCC)cc1
• Title of publication: The regioselective synthesis of 2,5- and 4,5-disubstituted thiazoles <i>via</i> the cyclization of 2-oxo-2-(amino)ethanedithioates with isocyanides.
• Authors of publication: Ravi Singh, Krishna; Santhosh, Chikkappaiahnayaka; Swaroop, Toreshettahally R.; Sadashiva, Maralinganadoddi P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 29
• Pages of publication: 5771 - 5778
• a: 6.5681 ± 0.0004 Å
• b: 14.0924 ± 0.0009 Å
• c: 15.4674 ± 0.001 Å
• α: 90°
• β: 94.19 ± 0.004°
• γ: 90°
• Cell volume: 1427.84 ± 0.16 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 6
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No