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Information card for entry 1507146
Preview
| Coordinates | 1507146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H18 O2 |
|---|---|
| Calculated formula | C20 H18 O2 |
| SMILES | c1(ccccc1)/C=C/C(=C(C(=O)C)C(=O)C)c1ccccc1 |
| Title of publication | Synthesis of Densely Substituted α,β,γ,δ-Dienones via the Pd(II)-Catalyzed Allylation, H-Migration, and Aerobic Oxidative δ-Hydride Elimination Cascade. |
| Authors of publication | Yuan, Feng-Quan; Han, Fu-She |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 1218 - 1221 |
| a | 9.947 ± 0.0011 Å |
| b | 20.244 ± 0.002 Å |
| c | 7.9602 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1602.9 ± 0.3 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| 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. |
1507146.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507146.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. |
1507146.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507146.cif |
| 51878 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507146 via cif-deposit CGI script. |
1507146.cif |
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Users of the data should acknowledge the original authors of the
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