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Information card for entry 4101610
Preview
| Coordinates | 4101610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H20 O |
|---|---|
| Calculated formula | C22 H20 O |
| SMILES | CO\C=C/C(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Rhodium-catalyzed anti-Markovnikov intermolecular hydroalkoxylation of terminal acetylenes. |
| Authors of publication | Kondo, Masataka; Kochi, Takuya; Kakiuchi, Fumitoshi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Journal issue | 1 |
| Pages of publication | 32 - 34 |
| a | 8.96 ± 0.003 Å |
| b | 9.118 ± 0.002 Å |
| c | 11.358 ± 0.004 Å |
| α | 78.117 ± 0.012° |
| β | 85.055 ± 0.013° |
| γ | 62.857 ± 0.009° |
| Cell volume | 808 ± 0.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.7107 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. |
4101610.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4101610.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. |
4101610.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. |
4101610.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101610.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101610.cif |
| 21807 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101610 via cif-deposit CGI script. |
4101610.cif |
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Users of the data should acknowledge the original authors of the
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