Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033244
Preview
| Coordinates | 4033244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 O5 S |
|---|---|
| Calculated formula | C20 H20 O5 S |
| SMILES | S(=O)(=O)(/C(=C/c1c(c(O)c(OC)cc1)CC=C)C(=O)c1ccccc1)C |
| Title of publication | Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes. |
| Authors of publication | Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13324 - 13332 |
| a | 10.3098 ± 0.0006 Å |
| b | 19.1132 ± 0.0009 Å |
| c | 19.3897 ± 0.001 Å |
| α | 90° |
| β | 99.389 ± 0.002° |
| γ | 90° |
| Cell volume | 3769.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033244.cif |
| 204801 | 2018-01-06 | cif/ Updating files of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 Original log message: Adding full bibliography for 4033244--4033250.cif. |
4033244.cif |
| 203950 | 2017-12-05 | cif/ Adding structures of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 via cif-deposit CGI script. |
4033244.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.