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Information card for entry 7112696
Preview
| Coordinates | 7112696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 N O3 S |
|---|---|
| Calculated formula | C23 H25 N O3 S |
| SMILES | S(=O)(=O)(NC1C(=C=C2c3c(COC2)cccc3)CCCC1)c1ccc(cc1)C |
| Title of publication | Gold(I)-catalyzed rearrangement of aryl alkynylaziridines to spiro[isochroman-4,2'-pyrrolines]. |
| Authors of publication | Kern, Nicolas; Blanc, Aurélien; Weibel, Jean-Marc; Pale, Patrick |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2011 |
| Journal volume | 47 |
| Journal issue | 23 |
| Pages of publication | 6665 - 6667 |
| a | 8.914 ± 0.0004 Å |
| b | 9.206 ± 0.0005 Å |
| c | 13.163 ± 0.0005 Å |
| α | 78.806 ± 0.003° |
| β | 78.18 ± 0.003° |
| γ | 73.549 ± 0.0019° |
| Cell volume | 1003.28 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112696.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7112696.cif |
| 111791 | 2014-04-28 | cif/ Adding structures of 7112696 via cif-deposit CGI script. |
7112696.cif |
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Users of the data should acknowledge the original authors of the
structural data.