Information card for entry 2022374

Structure parameters

• Common name: 11-Azaartemisinin‒3,5-bromosalicylic 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; 3,5-dibromosalicylic acid
• Formula: C22 H27 Br2 N O7
• Calculated formula: C22 H27 Br2 N O7
• SMILES: O1[C@]23[C@H]4O[C@](O1)(CC[C@H]2[C@@H](CC[C@H]3[C@H](C(=O)N4)C)C)C.Brc1c(c(C(=O)O)cc(Br)c1)O
• Title of publication: Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids
• Authors of publication: Roy, Monalisa; Li, Keyao; 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: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 262 - 270
• a: 9.522 ± 0.00019 Å
• b: 9.3214 ± 0.0002 Å
• c: 13.3453 ± 0.0003 Å
• α: 90°
• β: 99.6446 ± 0.0019°
• γ: 90°
• Cell volume: 1167.77 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes