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Information card for entry 4030468
Preview
| Coordinates | 4030468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 Cl3 N O3 S |
|---|---|
| Calculated formula | C22 H24 Cl3 N O3 S |
| SMILES | ClC(Cl)(Cl)C(OS(=O)(=O)N1C2(CC(C1)c1ccccc1)CCCC2)c1ccccc1 |
| Title of publication | Studies on the formal [3 + 2] cycloaddition of aziridines with alkenes for the synthesis of 1-azaspiroalkanes. |
| Authors of publication | Martinand-Lurin, Elodie; Gruber, Raymond; Retailleau, Pascal; Fleurat-Lessard, Paul; Dauban, Philippe |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1414 - 1426 |
| a | 9.746 ± 0.0004 Å |
| b | 21.034 ± 0.0008 Å |
| c | 22.8338 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4680.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1232 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030468.cif |
| 178483 | 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 4/03/04. |
4030468.cif |
| 132928 | 2015-03-04 | cif/ Updating files of 4030461, 4030462, 4030463, 4030464, 4030465, 4030466, 4030467, 4030468, 4030469, 4030470 Original log message: Adding full bibliography for 4030461--4030470.cif. |
4030468.cif |
| 129916 | 2015-01-17 | cif/ Adding structures of 4030468 via cif-deposit CGI script. |
4030468.cif |
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Users of the data should acknowledge the original authors of the
structural data.