Information card for entry 2009886

Structure parameters

• Common name: 2,2',3,3'-tetra-O-acetyl-4,4',6,6'-tetradeoxy-α,α-xylotrehalose (I), 2,2',3,3'-tetra-O-acetyl-6-chloro-4,4',6,6'-tetradeoxy-α,α-xylotrehalose, (II)
• Chemical name: 2,3-di-O-acetyl-4,6-dideoxy-α-D-xylohexopyranosyl 2,3-di-O-acetyl-4,6- dideoxy-α-D-xylohexopyranoside (I), 2,3-di-O-acetyl-6-chloro-4,6-dideoxy-α-D- xylohexopyranosyl 2,3-di-O-acetyl-4,6-dideoxy-α-D-xylohexopyranoside (II)
• Formula: C20 H29.841 Cl0.159 O11
• Calculated formula: C20 H29.841 Cl0.159 O11
• SMILES: O([C@H]1O[C@@H](C[C@H](OC(=O)C)[C@H]1OC(=O)C)C)[C@H]1O[C@@H](C[C@H](OC(=O)C)[C@H]1OC(=O)C)C
• Title of publication: 2,2',3,3'-Tetra-<i>O</i>-acetyl-4,4',6,6'-tetradeoxy-α,α-<i>xylo</i>-trehalose
• Authors of publication: Linden, Anthony; Lee, C.-Kuan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1108 - 1112
• a: 23.446 ± 0.003 Å
• b: 9.39 ± 0.002 Å
• c: 11.13 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2450.4 ± 0.8 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0477
• Goodness-of-fit parameter for significantly intense reflections: 2.688
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No