Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1511971
Preview
| Coordinates | 1511971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 Cl N O5 S |
|---|---|
| Calculated formula | C25 H24 Cl N O5 S |
| SMILES | c1(ccc(cc1)[C@@H]1[C@H]2[C@@H]([C@H](C(=O)OC)N1)[C@@]1([C@@H](CC2=O)Sc2ccccc2)CCC(=O)O1)Cl |
| Title of publication | Silver-Catalyzed Enantioselective Desymmetrization: Facile Access to Spirolactone-Pyrrolidines Containing a Spiro Quaternary Stereogenic Center |
| Authors of publication | Liu, Kang; Teng, Huai-Long; Yao, Lu; Tao, Hai-Yan; Wang, Chun-Jiang |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 2250 |
| a | 10.2524 ± 0.001 Å |
| b | 13.6597 ± 0.0014 Å |
| c | 17.1559 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2402.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1511971.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. |
1511971.cif |
| 85852 | 2013-05-07 | cif/ Adding structures of 1511971 via cif-deposit CGI script. |
1511971.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.