Information card for entry 2013096

Structure parameters

• Common name: 2,3,3',6-tetra-O-acetyl-4,1',6'-trichloro-4,1',4',6'-tetradeoxygalactosucrose
• Chemical name: 3-O-acetyl-1,6-dichloro-1,4,6-trideoxy-β-D-fructofuranosyl 2,3,6-tri-O-acetyl-4-chloro-4-deoxy-α-D-galactopyranoside
• Formula: C20 H27 Cl3 O11
• Calculated formula: C20 H27 Cl3 O11
• SMILES: ClC[C@@H]1C[C@@H]([C@](O1)(CCl)O[C@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)Cl)OC(=O)C
• Title of publication: 2,3,3',6-Tetra-<i>O</i>-acetyl-4,1',6'-trichloro-4,1',4',6'-tetradeoxygalactosucrose
• Authors of publication: Linden, Anthony; Muhammad Sofian, A. S.; Lee, C. Kuan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o718 - o720
• a: 8.2962 ± 0.0001 Å
• b: 9.4622 ± 0.0001 Å
• c: 9.9471 ± 0.0003 Å
• α: 61.6508 ± 0.0006°
• β: 69.969 ± 0.0006°
• γ: 71.4651 ± 0.0011°
• Cell volume: 634.15 ± 0.02 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes