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Information card for entry 7108907
Preview
| Coordinates | 7108907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H33 N O6 S |
|---|---|
| Calculated formula | C32 H33 N O6 S |
| SMILES | S(=O)(=O)(NC(=C/1C=C[C@@]([C@@H]1c1ccccc1)(Cc1ccccc1)C(=O)OCC)/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(NC(=C/1C=C[C@]([C@H]1c1ccccc1)(Cc1ccccc1)C(=O)OCC)/C(=O)OCC)c1ccc(cc1)C |
| Title of publication | Phosphine-catalyzed [3+2] annulation of α-substituted allenoates with ester-activated α,β-unsaturated imines: a novel variation of the Lu [3+2] cycloaddition reaction |
| Authors of publication | Tian, Junjun; He, Zhengjie |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 20 |
| Pages of publication | 2058 - 2060 |
| a | 8.2167 ± 0.0016 Å |
| b | 8.929 ± 0.0018 Å |
| c | 21.221 ± 0.004 Å |
| α | 97.25 ± 0.03° |
| β | 94.2 ± 0.03° |
| γ | 107.69 ± 0.03° |
| Cell volume | 1461.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0845 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7108907.cif |
| 210833 | 2018-09-11 | cif/7/ Updating bibliography in entries 7108907-7108908, 7112372-7112373. Marking entries 7112372-7112373 as duplicates of entries 7108907-7108908. |
7108907.cif |
| 180193 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/89. |
7108907.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108907.cif |
| 73804 | 2013-02-21 | cif/ Adding structures of 7108907, 7108908 via cif-deposit CGI script. |
7108907.cif |
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