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Information card for entry 4109682
Preview
| Coordinates | 4109682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C32 H25 Br N O5 P |
|---|---|
| Calculated formula | C32 H25 Br N O5 P |
| SMILES | Brc1cccc(N(=O)=O)c1c1c(P(=O)(c2ccccc2)c2ccccc2)cc(OC)cc1OCc1ccccc1 |
| 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 | 10.1113 ± 0.0004 Å |
| b | 10.0065 ± 0.0004 Å |
| c | 27.0271 ± 0.0011 Å |
| α | 90° |
| β | 93.783 ± 0.001° |
| γ | 90° |
| Cell volume | 2728.61 ± 0.19 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4109682.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. |
4109682.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. |
4109682.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109682.cif |
| 58459 | 2012-05-28 | cif/ Adding structures of 4109682 via cif-deposit CGI script. |
4109682.cif |
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Users of the data should acknowledge the original authors of the
structural data.