Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030640
Preview
| Coordinates | 4030640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 Br N O3 S |
|---|---|
| Calculated formula | C24 H20 Br N O3 S |
| SMILES | c1(cc2c(cc1)oc(c2N(C(=O)C(C)(C)C)C(=O)c1cccs1)c1ccccc1)Br |
| Title of publication | Chemoselective intramolecular Wittig reactions for the synthesis of oxazoles and benzofurans. |
| Authors of publication | Fan, Yu-Shiou; Das, Utpal; Hsiao, Ming-Yu; Liu, Meng-Hsien; Lin, Wenwei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11567 - 11582 |
| a | 9.6599 ± 0.0004 Å |
| b | 11.2115 ± 0.0005 Å |
| c | 11.2494 ± 0.0005 Å |
| α | 82.924 ± 0.002° |
| β | 82.893 ± 0.002° |
| γ | 67.717 ± 0.002° |
| Cell volume | 1114.82 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| 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. |
4030640.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030640.cif |
| 131246 | 2015-02-06 | cif/ Adding structures of 4030625, 4030626, 4030627, 4030628, 4030629, 4030630, 4030631, 4030632, 4030633, 4030634, 4030635, 4030636, 4030637, 4030638, 4030639, 4030640 via cif-deposit CGI script. |
4030640.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.