Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123356
Preview
| Coordinates | 4123356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H25 Br O5 |
|---|---|
| Calculated formula | C28 H25 Br O5 |
| SMILES | Brc1ccc(cc1)C(=O)O[C@]1(C[C@@H](c2ccccc2C1=O)c1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | Origin of Stereocontrol in Guanidine-Bisurea Bifunctional Organocatalyst That Promotes α-Hydroxylation of Tetralone-Derived β-Ketoesters: Asymmetric Synthesis of β- and γ-Substituted Tetralone Derivatives via Organocatalytic Oxidative Kinetic Resolution. |
| Authors of publication | Odagi, Minami; Furukori, Kota; Yamamoto, Yoshiharu; Sato, Makoto; Iida, Keisuke; Yamanaka, Masahiro; Nagasawa, Kazuo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 5 |
| Pages of publication | 1909 - 1915 |
| a | 20.7653 ± 0.0004 Å |
| b | 6.6804 ± 0.00012 Å |
| c | 18.6726 ± 0.0003 Å |
| α | 90° |
| β | 110.495 ± 0.001° |
| γ | 90° |
| Cell volume | 2426.32 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0915 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179035 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123356.cif |
| 132903 | 2015-03-04 | cif/ Updating files of 4123355, 4123356 Original log message: Adding full bibliography for 4123355--4123356.cif. |
4123356.cif |
| 130574 | 2015-02-04 | cif/ Adding structures of 4123356 via cif-deposit CGI script. |
4123356.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.