Information card for entry 2021135

Structure parameters

• Common name: 11-Azaartemisinin‒maleic acid (2/1)
• Chemical name: 1,5,9-Trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^4,13^.0^8,13^]hexadecan-10-one‒<i>cis</i>-butenedioic acid (2/1)
• Formula: C34 H50 N2 O12
• Calculated formula: C34 H50 N2 O12
• SMILES: [C@@]123OO[C@]4(O[C@H]1NC(=O)[C@@H]([C@@H]3CC[C@H]([C@@H]2CC4)C)C)C.[C@@]123OO[C@]4(O[C@H]1NC(=O)[C@@H]([C@@H]3CC[C@H]([C@@H]2CC4)C)C)C.C(=O)(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: 9.7885 ± 0.0001 Å
• b: 9.9965 ± 0.0001 Å
• c: 33.7661 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.04 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes