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Information card for entry 4030461
Preview
Coordinates | 4030461.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C15 H18 Cl3 N O3 S |
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Calculated formula | C15 H18 Cl3 N O3 S |
SMILES | ClC(Cl)(Cl)COS(=O)(=O)N1C2(CC(C1)c1ccccc1)CCC2 |
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 | 11.7835 ± 0.0008 Å |
b | 11.5305 ± 0.0006 Å |
c | 13.3166 ± 0.0009 Å |
α | 90° |
β | 102.697 ± 0.007° |
γ | 90° |
Cell volume | 1765.1 ± 0.2 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0645 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.1449 |
Weighted residual factors for all reflections included in the refinement | 0.1621 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
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. |
4030461.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. |
4030461.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. |
4030461.cif |
129909 | 2015-01-17 | cif/ Adding structures of 4030461 via cif-deposit CGI script. |
4030461.cif |
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Users of the data should acknowledge the original authors of the
structural data.