Information card for entry 7112582

Structure parameters

• Formula: C19 H11 Br Cl2 N2 O4 S
• Calculated formula: C19 H11 Br Cl2 N2 O4 S
• SMILES: Brc1c(C(=O)/N=C2\SC(/C(=O)N2c2c(Cl)cc(Cl)cc2)=C\C(=O)OC)cccc1
• Title of publication: Design, synthesis and molecular modelling of novel methyl[4-oxo-2-(aroylimino)-3-(substituted phenyl)thiazolidin-5-ylidene]acetates as potent and selective aldose reductase inhibitors
• Authors of publication: Ali, Sher; Saeed, Aamer; Abbas, Naeem; Shahid, Mohammad; Bolte, Michael; Iqbal, Jamshed
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1428
• a: 9.2497 ± 0.0007 Å
• b: 10.8904 ± 0.0009 Å
• c: 11.0733 ± 0.0009 Å
• α: 84.708 ± 0.006°
• β: 73.497 ± 0.006°
• γ: 69.745 ± 0.006°
• Cell volume: 1003.34 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No