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Information card for entry 1503099
Preview
| Coordinates | 1503099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | test |
|---|---|
| Chemical name | test |
| Formula | C18 H21 Cl O2 |
| Calculated formula | C18 H21 Cl O2 |
| SMILES | Cl[C@@H]1[C@H]2[C@H]3[C@H]4CC[C@@H]1[C@H]4[C@]2(O)[C@@H]1[C@H](C3=O)[C@@H]2C=C[C@H]1CC2.Cl[C@H]1[C@@H]2[C@@H]3[C@@H]4CC[C@H]1[C@@H]4[C@@]2(O)[C@H]1[C@@H](C3=O)[C@H]2C=C[C@@H]1CC2 |
| Title of publication | Strained to the limit: when a cyclobutyl moiety becomes a thermodynamic sink in a protolytic ring-opening of photogenerated oxetanes. |
| Authors of publication | Valiulin, Roman A.; Arisco, Teresa M.; Kutateladze, Andrei G. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 3398 - 3401 |
| a | 19.5539 ± 0.0005 Å |
| b | 6.3547 ± 0.0002 Å |
| c | 12.0615 ± 0.0003 Å |
| α | 90° |
| β | 100.778 ± 0.002° |
| γ | 90° |
| Cell volume | 1472.31 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1244 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1644 |
| Weighted residual factors for all reflections included in the refinement | 0.2094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503099.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503099.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503099.cif |
| 37011 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503099 via cif-deposit CGI script. |
1503099.cif |
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Users of the data should acknowledge the original authors of the
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