Information card for entry 7153119

Structure parameters

• Common name: Sugar
• Formula: C13 H19 Cl3 O6
• Calculated formula: C13 H19 Cl3 O6
• SMILES: ClC(Cl)(Cl)[C@]1(O)[C@H]2OC(O[C@H]2O[C@@H]1[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: Sugar furanoid trans-vicinal diacid as a γ-turn inducer: synthesis and conformational study.
• Authors of publication: Vangala, Madhuri; Dhokale, Snehal A.; Gawade, Rupesh L.; Pattuparambil, Rajamohanan R.; Puranik, Vedavati G.; Dhavale, Dilip D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 40
• Pages of publication: 6874 - 6878
• a: 5.8916 ± 0.0004 Å
• b: 9.9811 ± 0.0006 Å
• c: 14.272 ± 0.0009 Å
• α: 90°
• β: 90.639 ± 0.001°
• γ: 90°
• Cell volume: 839.21 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No