Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029471
Preview
| Coordinates | 4029471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 N2 O4 S |
|---|---|
| Calculated formula | C11 H14 N2 O4 S |
| SMILES | c1(c(cccc1)N(=O)=O)S(=O)(=O)N1C([C@H]1C)(C)C |
| Title of publication | Possible Reason for the Unusual Regioselectivity in Nucleophilic Ring Opening of Trisubstituted Aziridines under Mildly Basic Conditions. |
| Authors of publication | Kelley, Brandon T.; Carroll, Patrick; Joullié, Madeleine M |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 5121 - 5133 |
| a | 7.3131 ± 0.0002 Å |
| b | 12.6022 ± 0.0004 Å |
| c | 28.2003 ± 0.0009 Å |
| α | 90° |
| β | 95.198 ± 0.002° |
| γ | 90° |
| Cell volume | 2588.28 ± 0.14 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029471.cif |
| 178473 | 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 4/02/94. |
4029471.cif |
| 119217 | 2014-07-05 | cif/ Updating files of 4029464, 4029465, 4029466, 4029467, 4029468, 4029469, 4029470, 4029471, 4029472 Original log message: Adding full bibliography for 4029464--4029472.cif. |
4029471.cif |
| 114111 | 2014-05-22 | cif/ Adding structures of 4029471 via cif-deposit CGI script. |
4029471.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.