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Information card for entry 1545519
Preview
| Coordinates | 1545519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 Cu F6 N10 O8 S2 |
|---|---|
| Calculated formula | C20 H18 Cu F6 N10 O8 S2 |
| SMILES | [Cu]12([O]=C(N3c4[n]1cccc4CC3)CN=N#N)(OS(=O)(=O)C(F)(F)F)([O]=C(N1c3[n]2cccc3CC1)CN=N#N)OS(=O)(=O)C(F)(F)F |
| Title of publication | Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide |
| Authors of publication | Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 3260 |
| a | 7.3568 ± 0.0006 Å |
| b | 10.0126 ± 0.0008 Å |
| c | 10.8607 ± 0.0009 Å |
| α | 110.106 ± 0.008° |
| β | 95.309 ± 0.007° |
| γ | 106.922 ± 0.008° |
| Cell volume | 702.02 ± 0.12 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1099 |
| Residual factor for significantly intense reflections | 0.0797 |
| Weighted residual factors for significantly intense reflections | 0.1724 |
| Weighted residual factors for all reflections included in the refinement | 0.1943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1545519.cif |
| 194996 | 2017-04-05 | cif/ Updating files of 1545518, 1545519, 1545520 Original log message: Adding full bibliography for 1545518--1545520.cif. |
1545519.cif |
| 194072 | 2017-03-08 | cif/ Adding structures of 1545518, 1545519, 1545520 via cif-deposit CGI script. |
1545519.cif |
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Users of the data should acknowledge the original authors of the
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