Information card for entry 2221398

Structure parameters

• Chemical name: 2-[6-Thioxo-5-(2,4,6-trimethylphenyl)-1,3,5-thiadiazinan-3-yl]acetic acid
• Formula: C14 H18 N2 O2 S2
• Calculated formula: C14 H18 N2 O2 S2
• SMILES: S1C(=S)N(c2c(cc(cc2C)C)C)CN(C1)CC(=O)O
• Title of publication: 2-[6-Thioxo-5-(2,4,6-trimethylphenyl)-1,3,5-thiadiazinan-3-yl]acetic acid
• Authors of publication: Arfan, Mohammad; Tahir, M. Nawaz; Shah, Muhammad Ishaq Ali; Khan, Rassol; Iqbal, Mohammad S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o902
• a: 6.9134 ± 0.0004 Å
• b: 17.6934 ± 0.0011 Å
• c: 24.9073 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3046.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.118
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes