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Information card for entry 4029469
Preview
| Coordinates | 4029469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N2 O4 S |
|---|---|
| Calculated formula | C12 H12 N2 O4 S |
| SMILES | c1(c(cccc1)N(=O)=O)S(=O)(=O)N1[C@]([C@H]1C)(C#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 | 7.7299 ± 0.0005 Å |
| b | 8.0026 ± 0.0006 Å |
| c | 21.4995 ± 0.0016 Å |
| α | 90° |
| β | 91.981 ± 0.003° |
| γ | 90° |
| Cell volume | 1329.15 ± 0.16 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 | 0.0218 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
4029469.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. |
4029469.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. |
4029469.cif |
| 114109 | 2014-05-22 | cif/ Adding structures of 4029469 via cif-deposit CGI script. |
4029469.cif |
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Users of the data should acknowledge the original authors of the
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