Information card for entry 2221845

Structure parameters

• Chemical name: 2,3,4,6-Tetra-<i>O</i>-acetyl-β-D-galactopyranosyl 2-(2,4-dichloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Formula: C29 H33 Cl2 N O10 S2
• Calculated formula: C29 H33 Cl2 N O10 S2
• SMILES: S(C(=S)C1=C(Nc2c(Cl)cc(Cl)cc2)CC(CC1=O)(C)C)[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
• Title of publication: 2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl 2-(2,4-dichloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
• Authors of publication: El Ashry, El Sayed H.; Amer, Mohammed R.; Shah, M. Raza; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1106
• a: 13.8257 ± 0.0004 Å
• b: 8.7697 ± 0.0003 Å
• c: 14.069 ± 0.0004 Å
• α: 90°
• β: 106.486 ± 0.002°
• γ: 90°
• Cell volume: 1635.7 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes