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Information card for entry 7157810
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| Coordinates | 7157810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-Phenylenediamine |
|---|---|
| Formula | C6 H8 N2 |
| Calculated formula | C6 H8 N2 |
| SMILES | Nc1c(N)cccc1 |
| Title of publication | <i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery. |
| Authors of publication | Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 446 - 456 |
| a | 10.1687 ± 0.0011 Å |
| b | 7.4132 ± 0.0013 Å |
| c | 7.6623 ± 0.0015 Å |
| α | 90° |
| β | 100.344 ± 0.005° |
| γ | 90° |
| Cell volume | 568.22 ± 0.16 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261764 (current) | 2021-02-05 | cif/ Updating files of 7157808, 7157809, 7157810, 7157811, 7157812, 7157813, 7157814, 7157815, 7157816, 7157817, 7157818, 7157819 Original log message: Adding full bibliography for 7157808--7157819.cif. |
7157810.cif |
| 260007 | 2020-12-19 | cif/ Adding structures of 7157808, 7157809, 7157810, 7157811, 7157812, 7157813, 7157814, 7157815, 7157816, 7157817, 7157818, 7157819 via cif-deposit CGI script. |
7157810.cif |
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Users of the data should acknowledge the original authors of the
structural data.