Information card for entry 2236107

Structure parameters

• Chemical name: 2-[7-(3,5-Dibromo-2-hydroxyphenyl)-6-ethoxycarbonyl-2-oxo-5<i>H</i>-2,3,6,7- tetrahydrothiopyrano[2,3-<i>d</i>][1,3]thiazol-6-yl]acetic acid ethanol monosolvate
• Formula: C19 H21 Br2 N O7 S2
• Calculated formula: C19 H21 Br2 N O7 S2
• SMILES: Brc1c(c([C@@H]2[C@](CSC3NC(=O)SC2=3)(CC(=O)O)C(=O)OCC)cc(Br)c1)O.OCC.Brc1c(c([C@H]2[C@@](CSC3NC(=O)SC2=3)(CC(=O)O)C(=O)OCC)cc(Br)c1)O.OCC
• Title of publication: 2-[7-(3,5-Dibromo-2-hydroxyphenyl)-6-ethoxycarbonyl-2-oxo-5<i>H</i>-2,3,6,7-tetrahydrothiopyrano[2,3-<i>d</i>][1,3]thiazol-6-yl]acetic acid ethanol monosolvate
• Authors of publication: Kowiel, M.; Zelisko, N.; Atamanyuk, D.; Lesyk, R.; Gzella, A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2721 - o2722
• a: 16.8176 ± 0.0009 Å
• b: 8.1654 ± 0.0004 Å
• c: 18.3841 ± 0.0009 Å
• α: 90°
• β: 113.303 ± 0.006°
• γ: 90°
• Cell volume: 2318.6 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes