Information card for entry 2227720

Structure parameters

• Chemical name: Ethyl 2-{(2<i>Z</i>)-2-[(1-naphthylsulfonyl)imino]-2,3-dihydro- 1,3-thiazol-4-yl}acetate monohydrate
• Formula: C17 H18 N2 O5 S2
• Calculated formula: C17 H18 N2 O5 S2
• SMILES: c1(cccc2ccccc12)S(=O)(=O)/N=C\1NC(=CS1)CC(=O)OCC.O
• Title of publication: Ethyl 2-{(2<i>Z</i>)-2-[(1-naphthylsulfonyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}acetate monohydrate
• Authors of publication: Navarrete-Vázquez, Gabriel; Morales-Vilchis, Guadalupe; Estrada-Soto, Samuel; Rodríguez-López, Verónica; Tlahuext, Hugo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2744
• a: 29.582 ± 0.006 Å
• b: 7.9657 ± 0.0017 Å
• c: 15.676 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3693.9 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes