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Information card for entry 1507854
Preview
| Coordinates | 1507854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H20 O |
|---|---|
| Calculated formula | C12 H20 O |
| SMILES | O[C@H]1[C@H]2[C@H](CC[C@@H]2C(=CCC1)C)C.O[C@@H]1[C@@H]2[C@@H](CC[C@H]2C(=CCC1)C)C |
| Title of publication | A reductive-Heck approach to the hydroazulene ring system: a formal synthesis of the englerins. |
| Authors of publication | Gao, Peng; Cook, Silas P. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3340 - 3343 |
| a | 22.319 ± 0.004 Å |
| b | 22.319 ± 0.004 Å |
| c | 8.5732 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4270.6 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507854.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. |
1507854.cif |
| 113472 | 2014-05-12 | cif/ Updating files of 1507853, 1507854, 1507855 Original log message: Adding full bibliography for 1507853--1507855.cif. |
1507854.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507854.cif |
| 62340 | 2012-07-07 | cif/ Adding structures of 1507854 via cif-deposit CGI script. |
1507854.cif |
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Users of the data should acknowledge the original authors of the
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