Information card for entry 2021133

Structure parameters

• Common name: 11-Azaartemisinin–<i>trans</i>-cinnamic 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>)-3-Phenylprop-2-enoic acid (1/1)
• Formula: C24 H31 N O6
• Calculated formula: C24 H31 N O6
• 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.OC(=O)/C=C/c1ccccc1
• 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: 9.5552 ± 0.0004 Å
• b: 10.3175 ± 0.0005 Å
• c: 11.9645 ± 0.0006 Å
• α: 91.085 ± 0.004°
• β: 110.515 ± 0.004°
• γ: 93.998 ± 0.003°
• Cell volume: 1100.85 ± 0.09 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes