Information card for entry 1544162

Structure parameters

• Formula: C29 H34 N2 O6 S
• Calculated formula: C29 H34 N2 O6 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@]3(c4c(N([C@@H]3[C@@H]3[C@@H]([C@H]([C@@H](OC3)C)C(=O)OC)C2)C(=O)C)cccc4)CC1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@]3(c4c(N([C@H]3[C@H]3[C@H]([C@@H]([C@H](OC3)C)C(=O)OC)C2)C(=O)C)cccc4)CC1)c1ccc(cc1)C
• Title of publication: Total synthesis of malagashanine: a chloroquine potentiating indole alkaloid with unusual stereochemistry.
• Authors of publication: Kong, A.; Mancheno, D. E.; Boudet, N.; Delgado, R.; Andreansky, E. S.; Blakey, S. B.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 697 - 700
• a: 29.2891 ± 0.0019 Å
• b: 29.2891 ± 0.0019 Å
• c: 18.1917 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15605.8 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No