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Information card for entry 4029465
Preview
| Coordinates | 4029465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 N2 O5 S |
|---|---|
| Calculated formula | C17 H20 N2 O5 S |
| SMILES | S(=O)(=O)(N[C@@H](C(Oc1ccccc1)(C)C)C)c1c(N(=O)=O)cccc1 |
| 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 | 6.1282 ± 0.0012 Å |
| b | 8.0712 ± 0.0016 Å |
| c | 36.366 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1798.7 ± 0.6 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.233 |
| 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. |
4029465.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. |
4029465.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. |
4029465.cif |
| 114105 | 2014-05-22 | cif/ Adding structures of 4029465 via cif-deposit CGI script. |
4029465.cif |
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Users of the data should acknowledge the original authors of the
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