Information card for entry 7107850

Structure parameters

• Formula: C25 H32 N O11
• Calculated formula: C25 H32 N O11
• SMILES: N12CCc3cc4c(OCO4)cc3[C@@H]2Cc2c(C1)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c(OC)cc2.O.O
• Title of publication: Unique biocatalytic resolution of racemic tetrahydroberberrubine via kinetic glycosylation and enantio-selective sulfation
• Authors of publication: Hai Xia Ge; Jian Zhang; Ying Dong; Kai Cui; Bo-Yang Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6127
• a: 6.171 ± 0.0012 Å
• b: 10.688 ± 0.002 Å
• c: 18.481 ± 0.004 Å
• α: 90°
• β: 90.15 ± 0.03°
• γ: 90°
• Cell volume: 1218.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No