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Information card for entry 1503171
Preview
| Coordinates | 1503171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 Br N O3 P S |
|---|---|
| Calculated formula | C25 H23 Br N O3 P S |
| SMILES | Brc1cc2[C@H](NP(=S)(c3ccccc3)c3ccccc3)[C@H](Oc2cc1)C(=C)C(=O)OCC.Brc1cc2[C@@H](NP(=S)(c3ccccc3)c3ccccc3)[C@@H](Oc2cc1)C(=C)C(=O)OCC |
| Title of publication | Phosphine-catalyzed domino reaction: highly stereoselective synthesis of trans-2,3-dihydrobenzofurans from salicyl N-thiophosphinyl imines and allylic carbonates. |
| Authors of publication | Xie, Peizhong; Huang, You; Chen, Ruyu |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 17 |
| Pages of publication | 3768 - 3771 |
| a | 9.276 ± 0.001 Å |
| b | 22.735 ± 0.003 Å |
| c | 11.894 ± 0.0015 Å |
| α | 90° |
| β | 110.871 ± 0.005° |
| γ | 90° |
| Cell volume | 2343.7 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71075 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. |
1503171.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. |
1503171.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503171.cif |
| 37058 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503171 via cif-deposit CGI script. |
1503171.cif |
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