Information card for entry 7249561

Structure parameters

• Formula: C22.67 H18.67 N2.67 O1.33 S1.33
• Calculated formula: C22.6667 H18.6667 N2.66667 O1.33333 S1.33333
• Title of publication: Reaction of unsymmetrical α-bromo-1,3-diketones with N-substituted thioureas: regioselective access to 2-(N-arylamino)-5-acyl-4-methylthiazoles and/or rearranged 2-(N-acylimino)-3-N-aryl-4-methylthiazoles
• Authors of publication: Aggarwal, Ranjana; Sharma, Shilpa; Jain, Naman; Sanz, Dionisia; Claramunt, Rosa M.; Delgado, Patricia; Torralba, M. Carmen
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 35585 - 35600
• a: 19.262 ± 0.003 Å
• b: 4.9631 ± 0.0009 Å
• c: 30.819 ± 0.005 Å
• α: 90°
• β: 98.509 ± 0.003°
• γ: 90°
• Cell volume: 2913.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No