Information card for entry 7055195

Structure parameters

• Formula: C28 H21 Cl N2 O4 S
• Calculated formula: C28 H21 Cl N2 O4 S
• SMILES: COc1ccc(cc1)N1/C(=N/c2ccccc2OC)S/C(=C\c2oc(cc2)c2c(cccc2)Cl)C1=O
• Title of publication: Molecular modeling and synthesis of some new 2-imino-4-thiazolidinone derivatives with promising TNF-α inhibitory activity
• Authors of publication: Ali, Yakub; Alam, Mohammad Sarwar; Hamid, Hinna; Husain, Asif; Dhulap, Abhijeet; Hussain, Firasat; Bano, Sameena; Kharbanda, Chetna
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 711
• a: 17.4889 ± 0.0014 Å
• b: 17.3814 ± 0.0011 Å
• c: 8.2889 ± 0.0006 Å
• α: 90°
• β: 99.779 ± 0.008°
• γ: 90°
• Cell volume: 2483.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.217
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No