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Information card for entry 4026312
Preview
| Coordinates | 4026312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 O4 |
|---|---|
| Calculated formula | C22 H22 O4 |
| SMILES | O(C)C(=O)C1(C(=O)OC)Cc2ccc3ccccc3c2[C@H]2C=CCC[C@@H]12.O(C)C(=O)C1(C(=O)OC)Cc2ccc3ccccc3c2[C@@H]2C=CCC[C@H]12 |
| Title of publication | Synthesis of the Phenanthrene and Cyclohepta[a]naphthalene Skeletons via Gold(I)-Catalyzed Intramolecular Cyclization of Unactivated Cyclic 5-(2-Arylethyl)-1,3-dienes |
| Authors of publication | Ming-Chang P. Yeh; Ming-Nan Lin; Yi-Shiang Chou; Tern-Chi Lin; Li-Yu Tseng |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 4027 - 4033 |
| a | 8.86 ± 0.0001 Å |
| b | 17.561 ± 0.0003 Å |
| c | 11.854 ± 0.0002 Å |
| α | 90° |
| β | 96.58 ± 0.001° |
| γ | 90° |
| Cell volume | 1832.22 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0722 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4026312.cif |
| 178442 | 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 4/02/63. |
4026312.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026312.cif |
| 38664 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026312 via cif-deposit CGI script. |
4026312.cif |
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