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Information card for entry 4105990
Preview
| Coordinates | 4105990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H21 B N O P |
|---|---|
| Calculated formula | C13 H21 B N O P |
| SMILES | [P@@]1([BH3])(N[C@H]2c3c(C[C@H]2O1)cccc3)C(C)(C)C |
| Title of publication | Stereoselective Synthesis of P-Stereogenic Aminophosphines: Ring Opening of Bulky Oxazaphospholidines |
| Authors of publication | Thierry León; Antoni Riera; Xavier Verdaguer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 5740 - 5743 |
| a | 8.6793 ± 0.0005 Å |
| b | 10.6231 ± 0.0006 Å |
| c | 15.093 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1391.59 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
4105990.cif |
| 288243 | 2023-12-12 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name. |
4105990.cif |
| 178805 | 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 4/10/59. |
4105990.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105990.cif |
| 52772 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105990 via cif-deposit CGI script. |
4105990.cif |
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Users of the data should acknowledge the original authors of the
structural data.