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Information card for entry 1558477
Preview
| Coordinates | 1558477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N2 O5 |
|---|---|
| Calculated formula | C16 H14 N2 O5 |
| SMILES | O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1)c1c(OC)ccc(N(=O)=O)c1 |
| Title of publication | Large Transition State Stabilization from a Weak Hydrogen Bond |
| Authors of publication | Vik, Erik C.; Li, Ping; Maier, Josef M.; Madukwe, Daniel O.; Rassolov, Vitaly A.; Pellechia, Perry J.; Masson, Eric; Shimizu, Ken D. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 7.7842 ± 0.0005 Å |
| b | 9.7899 ± 0.0006 Å |
| c | 10.0423 ± 0.0006 Å |
| α | 81.677 ± 0.002° |
| β | 82.193 ± 0.002° |
| γ | 67.584 ± 0.002° |
| Cell volume | 697.29 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558477.cif |
| 253683 | 2020-07-03 | cif/ Adding structures of 1558475, 1558476, 1558477, 1558478, 1558479, 1558480 via cif-deposit CGI script. |
1558477.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.