Information card for entry 7249562

Structure parameters

• Formula: C18 H15 Cl N2 O2 S
• Calculated formula: C18 H15 Cl N2 O2 S
• 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: 9.4627 ± 0.001 Å
• b: 9.6608 ± 0.001 Å
• c: 11.0027 ± 0.0011 Å
• α: 107.81 ± 0.002°
• β: 110.578 ± 0.002°
• γ: 96.95 ± 0.002°
• Cell volume: 866.57 ± 0.16 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0994
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No