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Information card for entry 4506583
Preview
| Coordinates | 4506583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C23 H32 F3 N O4 S Si |
|---|---|
| Calculated formula | C23 H32 F3 N O4 S Si |
| SMILES | [Si](O)([C@@H]1[NH2+]CCC1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Enantiocontrol with a Hydrogen-bond Directing Pyrrolidinylsilanol Catalyst |
| Authors of publication | Min, Taewoo; Fettinger, James C.; Franz, Annaliese K. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1661 |
| a | 8.52 ± 0.0002 Å |
| b | 8.5557 ± 0.0002 Å |
| c | 33.4637 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2439.32 ± 0.1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0221 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506583.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. |
4506583.cif |
| 179601 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65. |
4506583.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506583.cif |
| 66237 | 2012-09-09 | cif/ Adding structures of 4506583 via cif-deposit CGI script. |
4506583.cif |
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Users of the data should acknowledge the original authors of the
structural data.