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Information card for entry 7155979
Preview
| Coordinates | 7155979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N O3 |
|---|---|
| Calculated formula | C6 H9 N O3 |
| SMILES | [C@H]12/C(=N/O)CC[C@@H](CO2)O1 |
| Title of publication | Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime |
| Authors of publication | Alhifthi, Amani; Harris, Benjamin L.; Goerigk, Lars; White, Jonathan; Williams, Spencer J. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2017 |
| a | 8.5061 ± 0.0002 Å |
| b | 15.9215 ± 0.0004 Å |
| c | 9.6417 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1305.77 ± 0.05 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
|---|---|---|---|
| 203212 (current) | 2017-11-15 | cif/ Adding structures of 7155979, 7155980, 7155981, 7155982, 7155983, 7155984, 7155985, 7155986 via cif-deposit CGI script. |
7155979.cif |
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Users of the data should acknowledge the original authors of the
structural data.