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Information card for entry 1503732
Preview
| Coordinates | 1503732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H26 N O3 P S |
|---|---|
| Calculated formula | C26 H26 N O3 P S |
| SMILES | S=P(N[C@H]1c2c(O[C@H]1/C=C/C(=O)OCC)ccc(C)c2)(c1ccccc1)c1ccccc1.S=P(N[C@@H]1c2c(O[C@@H]1/C=C/C(=O)OCC)ccc(C)c2)(c1ccccc1)c1ccccc1 |
| 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 | 15.176 ± 0.006 Å |
| b | 7.49 ± 0.003 Å |
| c | 21.198 ± 0.008 Å |
| α | 90° |
| β | 100.869 ± 0.015° |
| γ | 90° |
| Cell volume | 2366.3 ± 1.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1503732.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. |
1503732.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503732.cif |
| 39030 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503732 via cif-deposit CGI script. |
1503732.cif |
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Users of the data should acknowledge the original authors of the
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