Information card for entry 7118177

Structure parameters

• Formula: C20 H26 N2 O6 S
• Calculated formula: C20 H26 N2 O6 S
• SMILES: S1[C@@H]2O[C@@H]([C@@H](OC)[C@H](OC)[C@H]2OC\1=N/c1cn(c2c1c(OC)ccc2)C)COC
• Title of publication: Divergent reactivity of an indole glucosinolate yields Lossen or Neber rearrangement products: the phytoalexin rapalexin A or a unique β-d-glucopyranose fused heterocycle.
• Authors of publication: Pedras, M. S. C.; To, Q. H.; Schatte, G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2505 - 2508
• a: 14.0216 ± 0.0005 Å
• b: 21.3117 ± 0.0008 Å
• c: 6.4976 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941.64 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.68879 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No