Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104906
Preview
| Coordinates | 4104906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 O3 |
|---|---|
| Calculated formula | C19 H20 O3 |
| SMILES | O[C@@H](c1ccccc1)[C@@H]1[C@@](O)(CCCC1=O)c1ccccc1 |
| Title of publication | Catalytic Asymmetric Synthesis of Chiral Tertiary Organoboronic Esters through Conjugate Boration of β-Substituted Cyclic Enones |
| Authors of publication | I-Hon Chen; Liang Yin; Wataru Itano; Motomu Kanai; Masakatsu Shibasaki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 11664 - 11665 |
| a | 8.40672 ± 0.00019 Å |
| b | 10.169 ± 0.0002 Å |
| c | 17.6972 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1512.9 ± 0.06 Å3 |
| Cell temperature | 296.1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.835 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4104906.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4104906.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104906.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104906.cif |
| 29937 | 2011-11-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4104906 via cif-deposit CGI script. |
4104906.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.