Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507673
Preview
| Coordinates | 1507673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H30 N2 O5 |
|---|---|
| Calculated formula | C20 H30 N2 O5 |
| SMILES | O(C(=O)N1N(C(=O)OC(C)(C)C)C[C@@H](O)[C@@H]1Cc1ccccc1)C(C)(C)C.O(C(=O)N1N(C(=O)OC(C)(C)C)C[C@H](O)[C@H]1Cc1ccccc1)C(C)(C)C |
| Title of publication | Organocatalytic sequential α-amination/Corey-Chaykovsky reaction of aldehydes: a high yield synthesis of 4-hydroxypyrazolidine derivatives. |
| Authors of publication | Kumar, B. Senthil; Venkataramasubramanian, V.; Sudalai, Arumugam |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2468 - 2471 |
| a | 13.4858 ± 0.0004 Å |
| b | 11.0668 ± 0.0003 Å |
| c | 17.2464 ± 0.0007 Å |
| α | 90° |
| β | 123.609 ± 0.002° |
| γ | 90° |
| Cell volume | 2143.66 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| 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. |
1507673.cif |
| 113501 | 2014-05-13 | cif/ Updating files of 1507673 Original log message: Adding full bibliography for 1507673.cif. |
1507673.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507673.cif |
| 59774 | 2012-06-13 | cif/ Adding structures of 1507673 via cif-deposit CGI script. |
1507673.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.