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Information card for entry 1501906
Preview
| Coordinates | 1501906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 O4 |
|---|---|
| Calculated formula | C20 H22 O4 |
| SMILES | C\1(=C\c2ccccc2)[C@@H]2[C@H](C=C[C@H]([C@H](C1)C2)OC(=O)C)OC(=O)C.C\1(=C\c2ccccc2)[C@H]2[C@@H](C=C[C@@H]([C@@H](C1)C2)OC(=O)C)OC(=O)C |
| Title of publication | Highly selective cobalt-mediated [6 + 2] cycloaddition of cycloheptatriene and allenes. |
| Authors of publication | Clavier, Hervé; Le Jeune, Karel; de Riggi, Innocenzo; Tenaglia, Alphonse; Buono, Gérard |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 308 - 311 |
| a | 6.6653 ± 0.0001 Å |
| b | 8.3058 ± 0.0002 Å |
| c | 31.2578 ± 0.0006 Å |
| α | 90° |
| β | 92.539 ± 0.001° |
| γ | 90° |
| Cell volume | 1728.75 ± 0.06 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 | 0.1198 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.2233 |
| Weighted residual factors for all reflections included in the refinement | 0.2767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| 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 |
|---|---|---|---|
| 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. |
1501906.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. |
1501906.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501906.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501906.cif |
| 35248 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501906 via cif-deposit CGI script. |
1501906.cif |
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Users of the data should acknowledge the original authors of the
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