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Information card for entry 4101844
Preview
| Coordinates | 4101844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H18 O3 S |
|---|---|
| Calculated formula | C18 H18 O3 S |
| SMILES | O=S1(=O)[C@@H]([C@@H](CCC1)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Highly Enantioselective Intramolecular Copper Catalyzed C-H Insertion Reactions of α-Diazosulfones |
| Authors of publication | Christopher J. Flynn; Curtis J. Elcoate; Simon E. Lawrence; Anita R. Maguire |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 1184 - 1185 |
| a | 5.794 ± 0.004 Å |
| b | 14.547 ± 0.014 Å |
| c | 18.538 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1562 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101844.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101844.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4101844.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101844.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101844.cif |
| 24663 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101844 via cif-deposit CGI script. |
4101844.cif |
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Users of the data should acknowledge the original authors of the
structural data.