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Information card for entry 1547681
Preview
| Coordinates | 1547681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | SK-V-211-2 minor |
|---|---|
| Formula | C29 H31 N2 O5 |
| Calculated formula | C29 H31 N O5 |
| SMILES | O=C1N(OC)[C@H]2[C@H](CCC[C@]2(C1)c1ccc(OC)c(OC)c1)C#CC#Cc1ccccc1.O=C1N(OC)[C@H]2[C@](CCC[C@H]2C#CC#Cc2ccccc2)(C1)c1ccc(OC)c(OC)c1.O=C(OCC)C |
| Title of publication | Copper-Catalyzed Aminoalkynylation of Alkenes with Hypervalent Iodine Reagents |
| Authors of publication | Shen, Kun; Wang, Qiu |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 10.3428 ± 0.0007 Å |
| b | 16.0861 ± 0.0011 Å |
| c | 17.3663 ± 0.0012 Å |
| α | 65.705 ± 0.003° |
| β | 73.172 ± 0.004° |
| γ | 89.52 ± 0.004° |
| Cell volume | 2500.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1663 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547681.cif |
| 217633 | 2019-08-21 | cif/1: Fixing Z values and formulae |
1547681.cif |
| 202039 | 2017-10-17 | cif/ Adding structures of 1547679, 1547680, 1547681 via cif-deposit CGI script. |
1547681.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.