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Information card for entry 4036261
Preview
| Coordinates | 4036261.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 | 8.5158 ± 0.0007 Å |
| b | 6.0532 ± 0.0005 Å |
| c | 11.8232 ± 0.001 Å |
| α | 90° |
| β | 95.954 ± 0.003° |
| γ | 90° |
| Cell volume | 606.17 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234474 (current) | 2019-11-23 | cif/ Adding structures of 4036261 via cif-deposit CGI script. |
4036261.cif |
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Users of the data should acknowledge the original authors of the
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