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Information card for entry 4027846
Preview
| Coordinates | 4027846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 O2 |
|---|---|
| Calculated formula | C20 H22 O2 |
| SMILES | CC1(C)[C@@H]2[C@H](CC[C@H]1C2)OC(=O)c1cc2c(cc1)cccc2 |
| Title of publication | Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol |
| Authors of publication | Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 311 - 319 |
| a | 18.527 ± 0.0003 Å |
| b | 7.489 ± 0.0001 Å |
| c | 11.4673 ± 0.0002 Å |
| α | 90° |
| β | 96.453 ± 0.002° |
| γ | 90° |
| Cell volume | 1580.99 ± 0.04 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027846.cif |
| 178457 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78. |
4027846.cif |
| 93887 | 2014-01-20 | cif/ Adding structures of 4027846 via cif-deposit CGI script. |
4027846.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.