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Information card for entry 4032448
Preview
| Coordinates | 4032448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H19 N O4 S |
|---|---|
| Calculated formula | C22 H18.504 N O4 S |
| SMILES | s1c(ccc1)[C@H]1O[C@@H]2Oc3ccccc3C[C@@H]2[C@H]([C@@H]1N(=O)=O)c1ccccc1 |
| Title of publication | The Diversity-Oriented One-Pot Synthesis to Construct Functionalized Chroman-2-one Derivatives and Other Heterocyclic Compounds. |
| Authors of publication | Chen, Ying-Han; Sun, Xue-Li; Guan, Hua-Shi; Liu, Yan-Kai |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| a | 13.032 ± 0.002 Å |
| b | 5.5995 ± 0.001 Å |
| c | 13.2174 ± 0.0017 Å |
| α | 90° |
| β | 99.231 ± 0.014° |
| γ | 90° |
| Cell volume | 952 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.137 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.1664 |
| Weighted residual factors for all reflections included in the refinement | 0.218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195726 (current) | 2017-04-25 | cif/ Adding structures of 4032448 via cif-deposit CGI script. |
4032448.cif |
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