Information card for entry 1502492

Structure parameters

• Formula: C40 H40 N2 O9 S
• Calculated formula: C40 H40 N2 O9 S
• SMILES: S(=O)(=O)(n1c2c3c4[C@@H](C(=O)N([C@@H](Cc3c1)C(=O)OC)Cc1ccccc1)[C@@H](Oc4cc2)c1cc2OCOc2cc1)c1ccc(cc1)C.O(CC)CC
• Title of publication: Total synthesis of (+)-decursivine.
• Authors of publication: Sun, Deqian; Zhao, Qiwu; Li, Chaozhong
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5302 - 5305
• a: 12.793 ± 0.016 Å
• b: 13.184 ± 0.016 Å
• c: 21.65 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3652 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2325
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No