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Information card for entry 4121368
Preview
| Coordinates | 4121368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O2 S |
|---|---|
| Calculated formula | C22 H23 N O2 S |
| SMILES | S(=O)(=O)(N1[C@@](C1)(c1cc2ccccc2cc1)C)c1c(cc(cc1C)C)C |
| Title of publication | Asymmetric Substitution at the Tetrasubstituted Chiral Carbon: Catalytic Ring-Opening Alkylation of Racemic 2,2-Disubstituted Aziridines with 3-Substituted Oxindoles |
| Authors of publication | Kohsuke Ohmatsu; Yuichiro Ando; Takashi Ooi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18706 - 18709 |
| a | 7.9259 ± 0.0011 Å |
| b | 7.9259 ± 0.0011 Å |
| c | 60.915 ± 0.018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3826.7 ± 1.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.1136 |
| Residual factor for significantly intense reflections | 0.1119 |
| Weighted residual factors for significantly intense reflections | 0.234 |
| Weighted residual factors for all reflections included in the refinement | 0.2349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.334 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121368.cif |
| 179015 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13. |
4121368.cif |
| 107572 | 2014-03-20 | cif/ Adding structures of 4121368 via cif-deposit CGI script. |
4121368.cif |
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Users of the data should acknowledge the original authors of the
structural data.