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Information card for entry 4101607
Preview
| Coordinates | 4101607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C7 H7 I O2 |
|---|---|
| Calculated formula | C7 H7 I O2 |
| SMILES | IC1=CC(=O)[C@H](C)CC1=O |
| Title of publication | Enantioselective synthesis of biphenols from 1,4-diketones by traceless central-to-axial chirality exchange. |
| Authors of publication | Guo, Fenghai; Konkol, Leah C.; Thomson, Regan J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 1 |
| Pages of publication | 18 - 20 |
| a | 7.588 ± 0.0001 Å |
| b | 5.816 ± 0.0001 Å |
| c | 8.8911 ± 0.0002 Å |
| α | 90° |
| β | 101.966 ± 0.001° |
| γ | 90° |
| Cell volume | 383.854 ± 0.012 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0188 |
| Residual factor for significantly intense reflections | 0.0187 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
4101607.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. |
4101607.cif |
| 178762 | 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 4/10/16. |
4101607.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101607.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101607.cif |
| 21736 | 2011-06-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4101607 via cif-deposit CGI script. |
4101607.cif |
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Users of the data should acknowledge the original authors of the
structural data.