Information card for entry 7218534

Structure parameters

• Formula: C20 H21 N3 O2 S
• Calculated formula: C20 H21 N3 O2 S
• SMILES: S1/C(=N\c2ccccc2)N(C(=O)C1CC(=O)Nc1ccccc1)C(C)C
• 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: 18.7677 ± 0.0008 Å
• b: 11.1216 ± 0.0004 Å
• c: 35.516 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7413.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No