Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152413
Preview
| Coordinates | 7152413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-nosyl 4,4-dimethylpyrrolidine-3-carboxylic acid |
|---|---|
| Chemical name | (S)-N-(2-nitrophenylsulphonyl)-4,4-dimethylpyrrolidine-3-carboxylic acid |
| Formula | C13 H16 N2 O6 S |
| Calculated formula | C13 H16 N2 O6 S |
| SMILES | S(=O)(=O)(N1C[C@H](C(C1)(C)C)C(=O)O)c1c(N(=O)=O)cccc1 |
| Title of publication | Enantioselective synthesis of gabapentin analogues via organocatalytic asymmetric Michael addition of α-branched aldehydes to β-nitroacrylates. |
| Authors of publication | Yoshida, Masanori; Masaki, Erika; Ikehara, Hiroto; Hara, Shoji |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 27 |
| Pages of publication | 5289 - 5297 |
| a | 7.5722 ± 0.0004 Å |
| b | 9.8018 ± 0.0005 Å |
| c | 10.6602 ± 0.0005 Å |
| α | 75.7436 ± 0.0014° |
| β | 72.7353 ± 0.0014° |
| γ | 80.784 ± 0.0013° |
| Cell volume | 729.05 ± 0.06 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152413.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152413.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152413.cif |
| 62954 | 2012-07-09 | cif/ Adding structures of 7152413 via cif-deposit CGI script. |
7152413.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.