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Information card for entry 1520636
Preview
| Coordinates | 1520636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H32 N2 S2 |
|---|---|
| Calculated formula | C29 H32 N2 S2 |
| SMILES | S=C1N(C(c2ccccc2)c2ccccc2)CCC[C@@H]1[C@@H](c1ccccc1)CC(=S)N(C)C |
| Title of publication | Direct Catalytic Asymmetric Conjugate Addition of Saturated and Unsaturated Thioamides. |
| Authors of publication | Majumdar, Nilanjana; Saito, Akira; Yin, Liang; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3362 - 3365 |
| a | 10.39896 ± 0.00019 Å |
| b | 9.11807 ± 0.00017 Å |
| c | 13.7409 ± 0.0003 Å |
| α | 90° |
| β | 108.291 ± 0.008° |
| γ | 90° |
| Cell volume | 1237.06 ± 0.07 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520636.cif |
| 140263 | 2015-07-05 | cif/ Updating files of 1520635, 1520636 Original log message: Adding full bibliography for 1520635--1520636.cif. |
1520636.cif |
| 139531 | 2015-06-24 | cif/ Adding structures of 1520636 via cif-deposit CGI script. |
1520636.cif |
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Users of the data should acknowledge the original authors of the
structural data.