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Information card for entry 4104551
Preview
| Coordinates | 4104551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H41 F3 N2 O5 S |
|---|---|
| Calculated formula | C26 H41 F3 N2 O5 S |
| SMILES | c1n2c(OC[C@@]32[C@@H](CC[C@H](C3)C)C(C)C)c2[n+]1[C@]1(CO2)[C@@H](CC[C@H](C1)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | IBiox[(-)-menthyl]: A Sterically Demanding Chiral NHC Ligand |
| Authors of publication | Sebastian Würtz; Claudia Lohre; Roland Fröhlich; Klaus Bergander; Frank Glorius |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 8344 - 8345 |
| a | 10.6231 ± 0.0003 Å |
| b | 14.0223 ± 0.0005 Å |
| c | 19.2344 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2865.16 ± 0.19 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4104551.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. |
4104551.cif |
| 178791 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45. |
4104551.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104551.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104551.cif |
| 29576 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104551 via cif-deposit CGI script. |
4104551.cif |
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Users of the data should acknowledge the original authors of the
structural data.