Information card for entry 7062530

Structure parameters

• Formula: C27 H22 N4 O2 S
• Calculated formula: C27 H22 N4 O2 S
• SMILES: S1/C(=C\c2c3ccccc3[nH]c2)C(=O)N/C1=N/N=C1c2ccccc2c2c1cccc2.OCC
• Title of publication: Fluorenone–thiazolidine-4-one scaffolds as antidiabetic and antioxidant agents: design, synthesis, X-ray crystal structures, and binding and computational studies
• Authors of publication: Doddagaddavalli, Manasa A.; Kalalbandi, Veerendra Kumar A.; Naik, T. R. Ravi; Joshi, Shrinivas D.; Seetharamappa, Jaldappagari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 13581 - 13599
• a: 9.5263 ± 0.0004 Å
• b: 10.9713 ± 0.0006 Å
• c: 11.9081 ± 0.0006 Å
• α: 67.572 ± 0.002°
• β: 76.947 ± 0.003°
• γ: 83.014 ± 0.003°
• Cell volume: 1119.85 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No