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Information card for entry 1514350
Preview
| Coordinates | 1514350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 Br2 F N3 O |
|---|---|
| Calculated formula | C21 H18 Br2 F N3 O |
| SMILES | c12ccc(cc1c1cc(ccc1n2C[C@H](CNc1cccc(n1)OC)F)Br)Br |
| Title of publication | Discovery of a Neuroprotective Chemical, (S)-N-(3-(3,6-Dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-6-methoxypyridin-2-amine [(-)-P7C3-S243], with Improved Druglike Properties. |
| Authors of publication | Naidoo, Jacinth; De Jesus-Cortes, Hector; Huntington, Paula; Estill, Sandi; Morlock, Lorraine K.; Starwalt, Ruth; Mangano, Thomas J.; Williams, Noelle S.; Pieper, Andrew A.; Ready, Joseph M. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2014 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | 3746 - 3754 |
| a | 19.716 ± 0.005 Å |
| b | 23.201 ± 0.006 Å |
| c | 4.2513 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1944.7 ± 0.8 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514350.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514350.cif |
| 115840 | 2014-06-05 | cif/ Updating files of 1514350 Original log message: Adding full bibliography for 1514350.cif. |
1514350.cif |
| 109601 | 2014-04-17 | cif/ Adding structures of 1514350 via cif-deposit CGI script. |
1514350.cif |
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