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Information card for entry 4036262
Preview
| Coordinates | 4036262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H16 O4 |
|---|---|
| Calculated formula | C14 H16 O4 |
| Title of publication | Expansion of Thiele's Acid Chemistry in Pursuit of a Suite of Conformationally Constrained Scaffolds. |
| Authors of publication | Chen, Jun; Kilpatrick, Brenden; Oliver, Allen G.; Wulff, Jeremy E. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 18 |
| Pages of publication | 8979 - 8989 |
| a | 7.3209 ± 0.0002 Å |
| b | 6.0935 ± 0.0001 Å |
| c | 26.7101 ± 0.0006 Å |
| α | 90° |
| β | 92.0063 ± 0.0007° |
| γ | 90° |
| Cell volume | 1190.8 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234475 (current) | 2019-11-23 | cif/ Adding structures of 4036262 via cif-deposit CGI script. |
4036262.cif |
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