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Information card for entry 2022370
Preview
Coordinates | 2022370.cif |
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Original paper (by DOI) | HTML |
Formula | C7 H5 Br O3 |
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Calculated formula | C7 H5 Br O3 |
SMILES | Brc1ccc(c(O)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 | 3.8053 ± 0.0002 Å |
b | 14.661 ± 0.0008 Å |
c | 12.9396 ± 0.0007 Å |
α | 90° |
β | 97.32 ± 0.006° |
γ | 90° |
Cell volume | 716.01 ± 0.07 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0485 |
Residual factor for significantly intense reflections | 0.0404 |
Weighted residual factors for significantly intense reflections | 0.1027 |
Weighted residual factors for all reflections included in the refinement | 0.1103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
267275 (current) | 2021-07-06 | cif/ Updating files of 2022370, 2022371, 2022372, 2022373, 2022374, 2022375 Original log message: Adding full bibliography for 2022370--2022375.cif. |
2022370.cif |
265038 | 2021-05-07 | cif/ hkl/ Adding structures of 2022370 via cif-deposit CGI script. |
2022370.cif |
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Users of the data should acknowledge the original authors of the
structural data.