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Information card for entry 7206957
Preview
| Coordinates | 7206957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H8 O2 |
|---|---|
| Calculated formula | C9 H8 O2 |
| SMILES | O=C1[C@H]2C=CC(=O)[C@@H](C=C1)C2.O=C1[C@@H]2C=CC(=O)[C@H](C=C1)C2 |
| Title of publication | Synthetic and crystallographic studies of bicyclo[3.3.1]nonane derivatives: from strong to weak hydrogen bonds and the stereochemistry of network formation |
| Authors of publication | Wallentin, Carl-Johan; Orentas, Edvinas; Johnson, Magnus T.; Báthori, Nikoletta B.; Butkus, Eugenijus; Wendt, Ola F.; Wärnmark, Kenneth; Öhrström, Lars |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 178 |
| a | 6.8088 ± 0.0003 Å |
| b | 7.4891 ± 0.0004 Å |
| c | 14.8396 ± 0.0008 Å |
| α | 90° |
| β | 100.854 ± 0.005° |
| γ | 90° |
| Cell volume | 743.16 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180400 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69. |
7206957.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206957.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206957.cif |
| 32448 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206957, 7206958, 7206959, 7206960 via cif-deposit CGI script. |
7206957.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.