Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028527
Preview
| Coordinates | 4028527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O5 S |
|---|---|
| Calculated formula | C19 H17 N O5 S |
| SMILES | S1(=O)(=O)Oc2c(C)cccc2C2N1CC=C2C(=O)OCc1ccccc1 |
| Title of publication | Phosphine-Catalyzed [3 + 2] Cycloaddition of Sulfamate-Derived Cyclic Imines with Allenoate: Synthesis of Sulfamate-Fused Dihydropyrroles |
| Authors of publication | Hao Yu; Lei Zhang; Zhilin Yang; Zhen Li; Yan Zhao; Yumei Xiao; Hongchao Guo |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 8427 - 8436 |
| a | 12.808 ± 0.003 Å |
| b | 11.901 ± 0.002 Å |
| c | 24.056 ± 0.007 Å |
| α | 90° |
| β | 112.72 ± 0.03° |
| γ | 90° |
| Cell volume | 3382.3 ± 1.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0964 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.286 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028527.cif |
| 178464 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85. |
4028527.cif |
| 94725 | 2014-01-27 | cif/ Adding structures of 4028527 via cif-deposit CGI script. |
4028527.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.