Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030693
Preview
| Coordinates | 4030693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 F3 N O2 S |
|---|---|
| Calculated formula | C15 H12 F3 N O2 S |
| SMILES | S(=O)(=O)(N1C(c2ccccc2)C1)c1ccc(cc1)C(F)(F)F |
| Title of publication | Catalyst-free and metal-free electrophilic bromoamidation of unactivated olefins using the N-bromosuccinimide/sulfonamide protocol. |
| Authors of publication | Yu, Wesley Zongrong; Chen, Feng; Cheng, Yi An; Yeung, Ying-Yeung |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 5 |
| Pages of publication | 2815 - 2821 |
| a | 15.2115 ± 0.0011 Å |
| b | 7.396 ± 0.0005 Å |
| c | 12.4873 ± 0.0009 Å |
| α | 90° |
| β | 91.302 ± 0.002° |
| γ | 90° |
| Cell volume | 1404.51 ± 0.17 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4030693.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. |
4030693.cif |
| 134843 | 2015-04-04 | cif/ Updating files of 4030691, 4030692, 4030693, 4030694, 4030695, 4030696 Original log message: Adding full bibliography for 4030691--4030696.cif. |
4030693.cif |
| 131895 | 2015-02-17 | cif/ Adding structures of 4030693 via cif-deposit CGI script. |
4030693.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.