Information card for entry 7243430

Structure parameters

• Chemical name: AS-CND
• Formula: C38 H50 N2 O9
• Calculated formula: C38 H50 N2 O9
• SMILES: O1O[C@]2(O[C@H]3O[C@@H](OC(=O)CCC(=O)[O-])[C@@H]([C@@H]4CC[C@@H](C)[C@@H]([C@]134)CC2)C)C.O[C@H](c1c2ccccc2ncc1)[C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C
• Title of publication: Multicomponent crystals of an artemisinin derivative and cinchona alkaloids for use as antimalarial drugs
• Authors of publication: Jiang, Qi; Hirsh, David A.; Tu, Yifan; Luo, Laibin
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6843 - 6847
• a: 30.0476 ± 0.0016 Å
• b: 6.6972 ± 0.0003 Å
• c: 21.922 ± 0.0012 Å
• α: 90°
• β: 127.752 ± 0.007°
• γ: 90°
• Cell volume: 3488 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No