Information card for entry 7158765

Structure parameters

• Formula: C11 H9 Br N2 O S2
• Calculated formula: C11 H9 Br N2 O S2
• SMILES: Brc1ccc(NC(=O)c2sc(SC)nc2)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: 10.6549 ± 0.0006 Å
• b: 11.8312 ± 0.0006 Å
• c: 12.7053 ± 0.0007 Å
• α: 62.656 ± 0.002°
• β: 78.805 ± 0.002°
• γ: 65.198 ± 0.002°
• Cell volume: 1291.45 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No