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Information card for entry 4129251
Preview
| Coordinates | 4129251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ubql12 |
|---|---|
| Formula | C12 H13 N O5 |
| Calculated formula | C12 H13 N O5 |
| Title of publication | Design of spiro[2.3]hex-1-ene, a genetically encodable double-strained alkene for superfast photoclick chemistry. |
| Authors of publication | Yu, Zhipeng; Lin, Qing |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 11 |
| Pages of publication | 4153 - 4156 |
| a | 18.5189 ± 0.0017 Å |
| b | 6.1174 ± 0.0006 Å |
| c | 21.937 ± 0.003 Å |
| α | 90° |
| β | 95.7725 ± 0.0014° |
| γ | 90° |
| Cell volume | 2472.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129251.cif |
| 240019 | 2019-11-25 | cif/ Adding structures of 4129251 via cif-deposit CGI script. |
4129251.cif |
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Users of the data should acknowledge the original authors of the
structural data.