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Information card for entry 4037597
Preview
| Coordinates | 4037597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 O |
|---|---|
| Calculated formula | C13 H12 O |
| SMILES | C1(=O)CCCC#CCc2c1cccc2 |
| Title of publication | Strain-promoted azide-alkyne cycloadditions of benzocyclononynes. |
| Authors of publication | Tummatorn, Jumreang; Batsomboon, Paratchata; Clark, Ronald J.; Alabugin, Igor V.; Dudley, Gregory B. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 2093 - 2097 |
| a | 11.7586 ± 0.0014 Å |
| b | 9.4191 ± 0.0011 Å |
| c | 9.2033 ± 0.0011 Å |
| α | 90° |
| β | 104.092 ± 0.001° |
| γ | 90° |
| Cell volume | 988.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037597.cif |
| 243435 | 2019-11-26 | cif/ Adding structures of 4037597 via cif-deposit CGI script. |
4037597.cif |
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Users of the data should acknowledge the original authors of the
structural data.