Information card for entry 7218532

Structure parameters

• Formula: C20 H20 N4 O5 S
• Calculated formula: C20 H20 N4 O5 S
• SMILES: S1C(=N\c2ccc(OC)cc2)/N(CC)C(=O)C1CC(=O)Nc1ccc(N(=O)=O)cc1
• Title of publication: Synthesis of thiazolidines via regioselective addition of unsymmetric thioureas to maleic acid derivatives
• Authors of publication: Pankova, Alena S.; Samartsev, Mikhail A.; Shulgin, Igor A.; Golubev, Pavel R.; Avdontceva, Margarita S.; Kuznetsov, Mikhail A.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 93
• Pages of publication: 51780
• a: 10.7923 ± 0.0002 Å
• b: 7.50518 ± 0.00016 Å
• c: 24.2322 ± 0.0004 Å
• α: 90°
• β: 92.1594 ± 0.0019°
• γ: 90°
• Cell volume: 1961.37 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No