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Information card for entry 4033604
Preview
| Coordinates | 4033604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 Br F3 N O3 |
|---|---|
| Calculated formula | C15 H15 Br F3 N O3 |
| Title of publication | Design, Synthesis, and Preliminary Studies of Spiro-isoxazoline-peroxides against Human Cytomegalovirus and Glioblastoma ∥. |
| Authors of publication | Das, Prasanta; Hasan, Mohammad H.; Mitra, Dipanwita; Bollavarapu, Ratna; Valente, Edward J.; Tandon, Ritesh; Raucher, Drazen; Hamme, 2nd, Ashton T |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6992 - 7006 |
| a | 14.3388 ± 0.0005 Å |
| b | 10.8672 ± 0.0004 Å |
| c | 10.7633 ± 0.0003 Å |
| α | 90° |
| β | 93.505 ± 0.003° |
| γ | 90° |
| Cell volume | 1674.03 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1202 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288221 (current) | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name. |
4033604.cif |
| 223237 | 2019-11-04 | cif/ Updating files of 4033604 Original log message: Adding full bibliography for 4033604.cif. |
4033604.cif |
| 215332 | 2019-05-21 | cif/ Adding structures of 4033604 via cif-deposit CGI script. |
4033604.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.