Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026205
Preview
| Coordinates | 4026205.cif |
|---|---|
| Structure factors | 4026205.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H20 N2 O S |
|---|---|
| Calculated formula | C12 H20 N2 O S |
| SMILES | S(N[C@@H](c1c(N)cccc1)C)(=O)C(C)(C)C |
| Title of publication | Asymmetric Synthesis of 1,3-Diamines. II: Diastereoselective Reduction of Atropisomeric N-tert-Butanesulfinylketimines |
| Authors of publication | Marina Martjuga; Sergey Belyakov; Edvards Liepinsh; Edgars Suna |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 2635 - 2647 |
| a | 6.4544 ± 0.00021 Å |
| b | 12.33061 ± 0.0004 Å |
| c | 16.15021 ± 0.00059 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1285.34 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Weighted residual factors for all reflections included in the refinement | 0.1867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.24 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181926 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/02. |
4026205.cif 4026205.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4026205.cif 4026205.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4026205.cif 4026205.hkl |
| 178441 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62. |
4026205.cif 4026205.hkl |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4026205.cif 4026205.hkl |
| 52461 | 2012-04-11 | hkl/4 Moving Fobs files to their proper places and adding a few not uploaded by the ADS. |
4026205.cif 4026205.hkl |
| 38555 | 2012-03-05 | ../uploads/cif-deposit/cod/cif ../uploads/cif-deposit/cod/hkl Adding structures of 4026205 via cif-deposit CGI script. |
4026205.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.