Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035832
Preview
| Coordinates | 4035832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 O4 S |
|---|---|
| Calculated formula | C17 H18 O4 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)[C@@H]1[C@@H](c2ccccc2O[C@H]1C)O.c1(ccc(cc1)C)S(=O)(=O)[C@H]1[C@H](c2ccccc2O[C@@H]1C)O |
| Title of publication | Stereocontrolled Synthesis of 3-Sulfonyl Chroman-4-ols. |
| Authors of publication | Chang, Meng-Yang; Tsai, Yu-Lin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 12 |
| Pages of publication | 6798 - 6804 |
| a | 9.4156 ± 0.0007 Å |
| b | 16.2735 ± 0.0013 Å |
| c | 10.0456 ± 0.0008 Å |
| α | 90° |
| β | 100.074 ± 0.002° |
| γ | 90° |
| Cell volume | 1515.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227255 (current) | 2019-11-11 | cif/ Adding structures of 4035832, 4035833 via cif-deposit CGI script. |
4035832.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.