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Information card for entry 2021167
Preview
| Coordinates | 2021167.cif |
|---|---|
| Structure factors | 2021167.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-iodophenyl acetate |
|---|---|
| Formula | C19 H17 I N2 O4 |
| Calculated formula | C19 H17 I N2 O4 |
| SMILES | Ic1cc(c(OC(=O)C)cc1)C1=NN(C(O1)(c1ccccc1)C)C(=O)C |
| Title of publication | Synthesis, structure and <i>in vitro</i> cytotoxicity testing of some 1,3,4-oxadiazoline derivatives from 2-hydroxy-5-iodobenzoic acid |
| Authors of publication | Nguyen Tien, Cong; Nguyen Van, Thin; Le Duc, Giang; Vu Quoc, Manh; Vu Quoc, Trung; Pham Chien, Thang; Nguyen Huy, Hung; Dang Thi Tuyet, Anh; Nguyen Van, Tuyen; Van Meervelt, Luc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 7 |
| a | 8.837 ± 0.001 Å |
| b | 20.056 ± 0.001 Å |
| c | 11.015 ± 0.001 Å |
| α | 90° |
| β | 110.18 ± 0.01° |
| γ | 90° |
| Cell volume | 1832.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.05 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208483 (current) | 2018-06-18 | cif/ hkl/ Adding structures of 2021165, 2021166, 2021167 via cif-deposit CGI script. |
2021167.cif 2021167.hkl |
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Users of the data should acknowledge the original authors of the
structural data.