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Information card for entry 1551688
Preview
| Coordinates | 1551688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H11 F3 N2 O4 |
|---|---|
| Calculated formula | C11 H11 F3 N2 O4 |
| SMILES | N(c1cc(c(O)c(c1)N(=O)=O)C(F)(F)F)C(=O)C(C)C |
| Title of publication | Crystal Structure of N-[4-Hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-methylpropaneamide |
| Authors of publication | WATANABE, Yurie; FUKUYOSHI, Shuichi; ODA, Akifumi; NAKAGAKI, Ryoichi |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2013 |
| Journal volume | 29 |
| Journal issue | 0 |
| Pages of publication | 35 |
| a | 4.9578 ± 0.0004 Å |
| b | 12.2784 ± 0.0012 Å |
| c | 21.4038 ± 0.0019 Å |
| α | 90° |
| β | 93.308 ± 0.002° |
| γ | 90° |
| Cell volume | 1300.8 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1761 |
| Weighted residual factors for all reflections included in the refinement | 0.1866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216299 (current) | 2019-06-20 | cif/ Adding structures of 1551688 via cif-deposit CGI script. |
1551688.cif |
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Users of the data should acknowledge the original authors of the
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