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Information card for entry 4037598
Preview
| Coordinates | 4037598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 O4 |
|---|---|
| Calculated formula | C16 H20 O4 |
| SMILES | C1(CCCC#CCc2c1c(c(c(c2)OC)OC)OC)O |
| 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 | 13.1194 ± 0.0018 Å |
| b | 7.826 ± 0.0011 Å |
| c | 14.852 ± 0.002 Å |
| α | 90° |
| β | 114.635 ± 0.001° |
| γ | 90° |
| Cell volume | 1386.1 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243436 (current) | 2019-11-26 | cif/ Adding structures of 4037598 via cif-deposit CGI script. |
4037598.cif |
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