Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026299
Preview
| Coordinates | 4026299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (R,R)-PDIPA diboron |
|---|---|
| Formula | C12 H25 B2 N O4 |
| Calculated formula | C12 H25 B2 N O4 |
| SMILES | C1(C(C)(C)OB([B]23O[C@@H](C[NH]3C[C@@H](C)O2)C)O1)(C)C |
| Title of publication | Structure and Reactivity of a Preactivated sp2-sp3 Diboron Reagent: Catalytic Regioselective Boration of α,β-Unsaturated Conjugated Compounds |
| Authors of publication | Ming Gao; Steven B. Thorpe; Christian Kleeberg; Carla Slebodnick; Todd B. Marder; Webster L. Santos |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 3997 - 4007 |
| a | 9.5436 ± 0.0002 Å |
| b | 11.7206 ± 0.0003 Å |
| c | 13.6397 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1525.69 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026299.cif |
| 178441 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62. |
4026299.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026299.cif |
| 38651 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026299 via cif-deposit CGI script. |
4026299.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.