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Information card for entry 1545325
Preview
| Coordinates | 1545325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H39 N3 O2 |
|---|---|
| Calculated formula | C40 H39 N3 O2 |
| SMILES | O([C@@H]([C@H]1N2C[C@@H]([C@H](C1)CC2)C=C)c1c2ccccc2ncc1)C(=O)c1ccccc1N(c1ccccc1C)c1ccccc1C |
| Title of publication | Catalytic Asymmetric Chlorocyclization of 2-Vinylphenylcarbamates for Synthesis of 1,4-Dihydro-2H-3,1-benzoxazin-2-one Derivatives. |
| Authors of publication | Yu, Yan-Min; Huang, Ya-Nan; Deng, Jun |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 5 |
| Pages of publication | 1224 - 1227 |
| a | 14.658 ± 0.006 Å |
| b | 7.843 ± 0.003 Å |
| c | 14.692 ± 0.006 Å |
| α | 90° |
| β | 109.942 ± 0.008° |
| γ | 90° |
| Cell volume | 1587.8 ± 1.1 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1545325.cif |
| 193631 | 2017-03-04 | cif/ Updating files of 1545324, 1545325 Original log message: Adding full bibliography for 1545324--1545325.cif. |
1545325.cif |
| 192670 | 2017-03-02 | cif/ Adding structures of 1545325 via cif-deposit CGI script. |
1545325.cif |
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Users of the data should acknowledge the original authors of the
structural data.