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Information card for entry 4109687
Preview
| Coordinates | 4109687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H53 Cl N O2 P |
|---|---|
| Calculated formula | C42 H53 Cl N O2 P |
| SMILES | [Cl-].P(c1cc(OC)cc(OCc2ccccc2)c1c1c([NH+](C)C)cccc1c1c(cccc1C)C)(C1CCCCC1)C1CCCCC1 |
| Title of publication | Synthesis of Tetra-ortho-substituted, Phosphorus-Containing and Carbonyl-Containing Biaryls Utilizing a Diels-Alder Approach |
| Authors of publication | Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 9109 - 9116 |
| a | 13.837 ± 0.003 Å |
| b | 17.027 ± 0.004 Å |
| c | 19.476 ± 0.004 Å |
| α | 74.472 ± 0.004° |
| β | 77.403 ± 0.004° |
| γ | 80.086 ± 0.004° |
| Cell volume | 4283 ± 1.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
4109687.cif |
| 178842 | 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 4/10/96. |
4109687.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109687.cif |
| 58464 | 2012-05-28 | cif/ Adding structures of 4109687 via cif-deposit CGI script. |
4109687.cif |
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Users of the data should acknowledge the original authors of the
structural data.