Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502602
Preview
| Coordinates | 1502602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25 N O5 S |
|---|---|
| Calculated formula | C22 H25 N O5 S |
| SMILES | c1ccccc1C(=O)C[C@H]1CCN(C[C@@]1(C(=O)C)O)S(=O)(=O)c1ccc(cc1)C.c1ccccc1C(=O)C[C@@H]1CCN(C[C@]1(C(=O)C)O)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Au-catalyzed piperidine synthesis via tandem acyloxy migration/intramolecular [3 + 2] cycloaddition of enynyl esters. |
| Authors of publication | Zheng, Huaiji; Huo, Xing; Zhao, Changgui; Jing, Peng; Yang, Juan; Fang, Bowen; She, Xuegong |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 24 |
| Pages of publication | 6448 - 6451 |
| a | 24.901 ± 0.017 Å |
| b | 7.639 ± 0.005 Å |
| c | 11.23 ± 0.008 Å |
| α | 90° |
| β | 100.741 ± 0.009° |
| γ | 90° |
| Cell volume | 2099 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1358 |
| Residual factor for significantly intense reflections | 0.0762 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502602.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502602.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502602.cif |
| 35887 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502602 via cif-deposit CGI script. |
1502602.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.