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Information card for entry 7245919
Preview
| Coordinates | 7245919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2E)-2-cyano-3-cyclopropyl-2-propenoic acid |
|---|---|
| Formula | C7 H7 N O2 |
| Calculated formula | C7 H7 N O2 |
| SMILES | OC(=O)/C(=C/C1CC1)C#N |
| Title of publication | The War on hTG2: Warhead Optimization in Small Molecule Human Tissue Transglutaminase Inhibitors |
| Authors of publication | Mader, Lavleen; Watt, Sarah K.I.; Iyer, Harish R.; Nguyen, Linh; Kaur, Harpreet; Keillor, Jeffrey W. |
| Journal of publication | RSC Medicinal Chemistry |
| Year of publication | 2022 |
| a | 7.29 ± 0.004 Å |
| b | 12.586 ± 0.006 Å |
| c | 7.891 ± 0.004 Å |
| α | 90° |
| β | 101.778 ± 0.013° |
| γ | 90° |
| Cell volume | 708.8 ± 0.6 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279574 (current) | 2022-11-26 | cif/ Adding structures of 7245919 via cif-deposit CGI script. |
7245919.cif |
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