Information card for entry 7151237

Structure parameters

• Formula: C16 H18 N2 O7 S
• Calculated formula: C16 H18 N2 O7 S
• SMILES: s1ncc2c1n(OC)c1c2ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)c1
• Title of publication: Metabolism of crucifer phytoalexins in Sclerotinia sclerotiorum: detoxification of strongly antifungal compounds involves glucosylation.
• Authors of publication: Pedras, M Soledade C; Hossain, Mohammad
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 13
• Pages of publication: 2581 - 2590
• a: 13.8821 ± 0.0003 Å
• b: 4.5502 ± 0.0002 Å
• c: 14.6589 ± 0.0004 Å
• α: 90°
• β: 109.809 ± 0.0017°
• γ: 90°
• Cell volume: 871.16 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No