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Information card for entry 1520635
Preview
| Coordinates | 1520635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H29 N O3 |
|---|---|
| Calculated formula | C30 H29 N O3 |
| SMILES | O(C(=O)C1=C2N(C(c3ccccc3)c3ccccc3)CC[C@H]2[C@@H](c2ccccc2)CC1=O)CC |
| 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 | 7.37176 ± 0.00017 Å |
| b | 14.7771 ± 0.0003 Å |
| c | 21.8173 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2376.63 ± 0.09 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
1520635.cif |
| 140263 | 2015-07-05 | cif/ Updating files of 1520635, 1520636 Original log message: Adding full bibliography for 1520635--1520636.cif. |
1520635.cif |
| 139530 | 2015-06-24 | cif/ Adding structures of 1520635 via cif-deposit CGI script. |
1520635.cif |
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Users of the data should acknowledge the original authors of the
structural data.