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Information card for entry 1545324
Preview
| Coordinates | 1545324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 Cl N O2 |
|---|---|
| Calculated formula | C15 H12 Cl N O2 |
| SMILES | ClCC1(OC(=O)Nc2c1cccc2)c1ccccc1 |
| 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 | 8.71 ± 0.006 Å |
| b | 16.465 ± 0.009 Å |
| c | 9.372 ± 0.005 Å |
| α | 90° |
| β | 103.207 ± 0.014° |
| γ | 90° |
| Cell volume | 1308.5 ± 1.3 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1545324.cif |
| 193631 | 2017-03-04 | cif/ Updating files of 1545324, 1545325 Original log message: Adding full bibliography for 1545324--1545325.cif. |
1545324.cif |
| 192669 | 2017-03-02 | cif/ Adding structures of 1545324 via cif-deposit CGI script. |
1545324.cif |
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Users of the data should acknowledge the original authors of the
structural data.