Information card for entry 2311171

Structure parameters

• Chemical name: Methyl 5-(4-acetoxyphenyl)-2-(2-bromobenzylidine)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C24 H19 Br N2 O5 S
• Calculated formula: C24 H19 Br N2 O5 S
• SMILES: CC1=C(C(c2ccc(cc2)OC(=O)C)N2C(=O)/C(=C/c3ccccc3Br)SC2=N1)C(=O)OC
• Title of publication: Methyl 5-(4-acet-oxy-phen-yl)-2-(2-bromo-benzyl-idine)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.
• Authors of publication: Fathima, Nikhath; Nagarajaiah, H.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 8
• Pages of publication: o1262
• a: 7.6018 ± 0.0005 Å
• b: 11.9648 ± 0.0007 Å
• c: 14.0877 ± 0.0009 Å
• α: 106.425 ± 0.001°
• β: 104.7 ± 0.002°
• γ: 106.296 ± 0.001°
• Cell volume: 1099.75 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No