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Information card for entry 4036270
Preview
| Coordinates | 4036270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 O2 |
|---|---|
| Calculated formula | C9 H12 O2 |
| SMILES | OC1(C(=O)C=C(C=C1C)C)C |
| Title of publication | Competitive Pseudopericyclic [3,3]- and [3,5]-Sigmatropic Rearrangements of Trichloroacetimidates. |
| Authors of publication | Sharma, Shikha; Rajale, Trideep; Unruh, Daniel K.; Birney, David M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 23 |
| Pages of publication | 11734 - 11743 |
| a | 11.1805 ± 0.001 Å |
| b | 9.3123 ± 0.0008 Å |
| c | 16.1492 ± 0.0014 Å |
| α | 90° |
| β | 100.881 ± 0.001° |
| γ | 90° |
| Cell volume | 1651.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234487 (current) | 2019-11-23 | cif/ Adding structures of 4036269, 4036270, 4036271, 4036272 via cif-deposit CGI script. |
4036270.cif |
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Users of the data should acknowledge the original authors of the
structural data.