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Information card for entry 1502957
Preview
| Coordinates | 1502957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Bicyclic enone |
|---|---|
| Chemical name | (2R,4aR,E)-methyl 7-(2-(2,4-dinitrophenyl)hydrazono)-8-methyl-4a-vinyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-2-carboxylate |
| Formula | C21 H24 N4 O6 |
| Calculated formula | C21 H24 N4 O6 |
| SMILES | O=N(=O)c1cc(N(=O)=O)c(N/N=C2/C(=C3C[C@@H](CC[C@@]3(CC2)C=C)C(=O)OC)C)cc1.O=N(=O)c1cc(N(=O)=O)c(N/N=C2/C(=C3C[C@H](CC[C@]3(CC2)C=C)C(=O)OC)C)cc1 |
| Title of publication | Rh(I)-catalyzed [(3 + 2) + 1] cycloaddition of 1-yne/ene-vinylcyclopropanes and CO: homologous Pauson-Khand reaction and total synthesis of (+/-)-alpha-agarofuran. |
| Authors of publication | Jiao, Lei; Lin, Mu; Zhuo, Lian-Gang; Yu, Zhi-Xiang |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 2528 - 2531 |
| a | 7.8464 ± 0.0016 Å |
| b | 7.4777 ± 0.0015 Å |
| c | 34.944 ± 0.007 Å |
| α | 90° |
| β | 92.36 ± 0.03° |
| γ | 90° |
| Cell volume | 2048.5 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1502957.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. |
1502957.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502957.cif |
| 36906 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502957 via cif-deposit CGI script. |
1502957.cif |
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