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Information card for entry 1503730
Preview
| Coordinates | 1503730.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 | Brc1ccc2O[C@H]([C@@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)/C=C/C(=O)OCC.Brc1ccc2O[C@@H]([C@H](NP(=S)(c3ccccc3)c3ccccc3)c2c1)/C=C/C(=O)OCC |
| Title of publication | Bifunctional phosphine-catalyzed domino reaction: highly stereoselective synthesis of cis-2,3-dihydrobenzofurans from salicyl N-thiophosphinyl imines and allenes. |
| Authors of publication | Meng, Xiangtai; Huang, You; Chen, Ruyu |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 137 - 140 |
| a | 9.291 ± 0.003 Å |
| b | 23.68 ± 0.007 Å |
| c | 11.16 ± 0.004 Å |
| α | 90° |
| β | 106.733 ± 0.004° |
| γ | 90° |
| Cell volume | 2351.4 ± 1.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 0.7107 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. |
1503730.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. |
1503730.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503730.cif |
| 39028 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503730 via cif-deposit CGI script. |
1503730.cif |
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Users of the data should acknowledge the original authors of the
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