Information card for entry 2019550

Structure parameters

• Chemical name: <i>S</i>-(2,3,4,6-Tetra-<i>O</i>-acetyl-α-<i>D</i>-glucopyranosyl)-2,3-\ dichlorophenylacetothiohydroxymate
• Formula: C21 H23 Cl2 N O10 S
• Calculated formula: C21 H23 Cl2 N O10 S
• SMILES: O/N=C(c1cccc(c1Cl)Cl)\S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Preparation and X-ray analysis of potassium (2,3-dichlorophenyl)glucosinolate
• Authors of publication: Vo, Quan V.; Trenerry, Craige; Rochfort, Simone; White, Jonathan; Hughes, Andrew B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 588 - 594
• a: 7.1967 ± 0.0002 Å
• b: 15.1383 ± 0.0004 Å
• c: 11.9441 ± 0.0003 Å
• α: 90°
• β: 102.786 ± 0.003°
• γ: 90°
• Cell volume: 1268.99 ± 0.06 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.036
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes