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Information card for entry 4107179
Preview
| Coordinates | 4107179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H30 Cl2 O8 P2 |
|---|---|
| Calculated formula | C45 H30 Cl2 O8 P2 |
| SMILES | P1(=O)(O)Oc2c(c3c(O1)c(c1c(c3)cccc1)c1c3OP(=O)(O)Oc4c(c3cc3ccccc13)cccc4c1ccccc1)cccc2c1ccccc1.C(Cl)Cl |
| Title of publication | Design of Chiral Bis-phosphoric Acid Catalyst Derived from (R)-3,3'-Di(2-hydroxy-3-arylphenyl)binaphthol: Catalytic Enantioselective Diels-Alder Reaction of α,β-Unsaturated Aldehydes with Amidodienes |
| Authors of publication | Norie Momiyama; Tohru Konno; Yuichi Furiya; Takeaki Iwamoto; Masahiro Terada |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 19294 - 19297 |
| a | 8.735 ± 0.004 Å |
| b | 15.966 ± 0.008 Å |
| c | 13.967 ± 0.007 Å |
| α | 90° |
| β | 99.947 ± 0.006° |
| γ | 90° |
| Cell volume | 1918.6 ± 1.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0727 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4107179.cif |
| 178817 | 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 4/10/71. |
4107179.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107179.cif |
| 54830 | 2012-04-29 | cif/ Adding structures of 4107179 via cif-deposit CGI script. |
4107179.cif |
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Users of the data should acknowledge the original authors of the
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