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Information card for entry 4034010
Preview
| Coordinates | 4034010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 O |
|---|---|
| Calculated formula | C11 H14 O |
| SMILES | O=C1[C@@H]2CCC[C@H]1[C@@H]1C=C[C@H]2C1 |
| Title of publication | Electronic Donation or Steric Contraction: A Spectroscopic and Structural Analysis of Medium-Sized Constrained Rings for Potential Long-Range Hyperconjugation. |
| Authors of publication | Lee, Robert; Bashrum, Bryan; Cagle, Ethan C.; Walters, Jillian; Massey, Jake; Zanghi, Monica; Birchfield, Carolyn; French, David; Joy, Jessica; Dos Passos Gomes, Gabriel; Wiget, Paul A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 9897 - 9906 |
| a | 20.0831 ± 0.0009 Å |
| b | 7.6632 ± 0.0003 Å |
| c | 10.9517 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1685.48 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4034010.cif |
| 222569 | 2019-11-04 | cif/ Adding structures of 4034010 via cif-deposit CGI script. |
4034010.cif |
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Users of the data should acknowledge the original authors of the
structural data.