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Information card for entry 4101625
Preview
| Coordinates | 4101625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H18 O3 |
|---|---|
| Calculated formula | C14 H18 O3 |
| SMILES | O(C12[C@H]3C=C[C@@H]1C[C@H]1C42[C@H](C3)COC4OC1)C.O(C12[C@@H]3C=C[C@H]1C[C@@H]1C42[C@@H](C3)COC4OC1)C |
| Title of publication | The double [3 + 2] photocycloaddition reaction. |
| Authors of publication | Penkett, Clive S.; Woolford, Jason A.; Day, Iain J.; Coles, Martyn P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Journal issue | 1 |
| Pages of publication | 4 - 5 |
| a | 8.6884 ± 0.0002 Å |
| b | 12.1203 ± 0.0003 Å |
| c | 11.8457 ± 0.0002 Å |
| α | 90° |
| β | 114.301 ± 0.001° |
| γ | 90° |
| Cell volume | 1136.9 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101625.cif |
| 178762 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16. |
4101625.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101625.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101625.cif |
| 21832 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101625 via cif-deposit CGI script. |
4101625.cif |
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Users of the data should acknowledge the original authors of the
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