Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036297
Preview
| Coordinates | 4036297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 Br N2 O2 S |
|---|---|
| Calculated formula | C15 H19 Br N2 O2 S |
| SMILES | Brc1ccc2S(=O)(=O)N3C4(CN(c2c1)CC3)CCCCC4 |
| Title of publication | Modular, One-Pot, Sequential Aziridine Ring Opening-S(N)Ar Strategy to 7-, 10-, and 11-Membered Benzo-Fused Sultams. |
| Authors of publication | Loh, Joanna K.; Asad, Naeem; Samarakoon, Thiwanka B.; Hanson, Paul R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 20 |
| Pages of publication | 9926 - 9941 |
| a | 10.0722 ± 0.0015 Å |
| b | 11.2137 ± 0.0016 Å |
| c | 13.464 ± 0.002 Å |
| α | 90° |
| β | 101.46 ± 0.002° |
| γ | 90° |
| Cell volume | 1490.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4036297.cif |
| 234520 | 2019-11-23 | cif/ Adding structures of 4036293, 4036294, 4036295, 4036296, 4036297 via cif-deposit CGI script. |
4036297.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.