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Information card for entry 1502302
Preview
| Coordinates | 1502302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H54 N O7 P2 Rh |
|---|---|
| Calculated formula | C57 H54 N O7 P2 Rh |
| SMILES | [Rh]1(Oc2cccc3ccc[n]1c23)([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)[P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC.c1ccccc1 |
| Title of publication | Rhodium-catalyzed anti-Markovnikov addition of secondary amines to arylacetylenes at room temperature. |
| Authors of publication | Sakai, Kazunori; Kochi, Takuya; Kakiuchi, Fumitoshi |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 15 |
| Pages of publication | 3928 - 3931 |
| a | 11.3164 ± 0.0005 Å |
| b | 12.8458 ± 0.0006 Å |
| c | 17.4968 ± 0.0007 Å |
| α | 104.458 ± 0.0013° |
| β | 99.5137 ± 0.0013° |
| γ | 92.1125 ± 0.0014° |
| Cell volume | 2420.91 ± 0.18 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502302.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502302.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502302.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502302.cif |
| 35605 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502302 via cif-deposit CGI script. |
1502302.cif |
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