Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502570
Preview
| Coordinates | 1502570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H36 Br N O2 S |
|---|---|
| Calculated formula | C22 H36 Br N O2 S |
| SMILES | Br[C@@H]([C@@H]1N(S(=O)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)CCC1)CC |
| Title of publication | Enantioselective bromocyclization of olefins catalyzed by chiral phosphoric acid. |
| Authors of publication | Huang, Deshun; Wang, Haining; Xue, Fazhen; Guan, Huan; Li, Lijun; Peng, Xianyou; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 24 |
| Pages of publication | 6350 - 6353 |
| a | 8.8276 ± 0.0018 Å |
| b | 11.186 ± 0.002 Å |
| c | 12.244 ± 0.002 Å |
| α | 90° |
| β | 107.07 ± 0.03° |
| γ | 90° |
| Cell volume | 1155.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502570.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502570.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502570.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502570.cif |
| 35859 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502570 via cif-deposit CGI script. |
1502570.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.