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Information card for entry 2022374
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| Coordinates | 2022374.cif |
|---|---|
| Structure factors | 2022374.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| 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. |
2022374.cif 2022374.hkl |
| 265041 | 2021-05-07 | cif/ hkl/ Adding structures of 2022373, 2022374, 2022375 via cif-deposit CGI script. |
2022374.cif 2022374.hkl |
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Users of the data should acknowledge the original authors of the
structural data.