Information card for entry 2022372

Structure parameters

• Formula: C7 H4 Br2 O3
• Calculated formula: C7 H4 Br2 O3
• SMILES: Brc1c(O)c(cc(Br)c1)C(=O)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: 10.3703 ± 0.0004 Å
• b: 10.9444 ± 0.0004 Å
• c: 14.8108 ± 0.0006 Å
• α: 90°
• β: 103.35 ± 0.004°
• γ: 90°
• Cell volume: 1635.55 ± 0.11 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No