Information card for entry 2021136

Structure parameters

• Common name: 11-Azaartemisinin‒fumaric acid (1/1)
• Chemical name: 1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one‒(2<i>E</i>)-but-2-enedioic acid (1/1)
• Formula: C34 H50 N2 O12
• Calculated formula: C34 H50 N2 O12
• SMILES: O1O[C@]2(O[C@H]3NC(=O)[C@@H]([C@H]4[C@@]13[C@@H](CC2)[C@@H](CC4)C)C)C.O1O[C@]2(O[C@H]3NC(=O)[C@@H]([C@H]4[C@@]13[C@@H](CC2)[C@@H](CC4)C)C)C.OC(=O)/C=C/C(=O)O
• Title of publication: Cocrystals of the antimalarial drug 11-azaartemisinin with three alkenoic acids of 1:1 or 2:1 stoichiometry
• Authors of publication: Nisar, Madiha; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Haynes, Richard K.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 9.57929 ± 0.00011 Å
• b: 10.05214 ± 0.00016 Å
• c: 17.7765 ± 0.0002 Å
• α: 90°
• β: 96.4731 ± 0.0011°
• γ: 90°
• Cell volume: 1700.83 ± 0.04 ų
• Cell temperature: 99.96 ± 0.13 K
• Ambient diffraction temperature: 99.96 ± 0.13 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: 0.0259
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes