Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030331
Preview
| Coordinates | 4030331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Diisopropyl (1-((4-methylphenyl)sulfonamido)-2-nitro-1-phenylethyl)phosphonate |
|---|---|
| Formula | C21 H29 N2 O7 P S |
| Calculated formula | C21 H29 N2 O7 P S |
| SMILES | P(=O)(OC(C)C)(OC(C)C)C(NS(=O)(=O)c1ccc(cc1)C)(c1ccccc1)CN(=O)=O |
| Title of publication | Asymmetric Synthesis of Functionalized Tetrasubstituted α-Aminophosphonates through Enantioselective Aza-Henry Reaction of Phosphorylated Ketimines. |
| Authors of publication | Vicario, Javier; Ortiz, Pablo; Ezpeleta, José M; Palacios, Francisco |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 156 |
| a | 12.90894 ± 0.00019 Å |
| b | 15.8188 ± 0.0002 Å |
| c | 12.3797 ± 0.0002 Å |
| α | 90° |
| β | 110.438 ± 0.0018° |
| γ | 90° |
| Cell volume | 2368.85 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 ± 0.11 K |
| Number of distinct elements | 6 |
| 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178482 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030331.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4030331.cif |
| 130744 | 2015-02-04 | cif/ Updating files of 4030331 Original log message: Adding full bibliography for 4030331.cif. |
4030331.cif |
| 128669 | 2014-12-13 | cif/ Adding structures of 4030331 via cif-deposit CGI script. |
4030331.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.