Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110085
Preview
| Coordinates | 4110085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H0 Br O9 |
|---|---|
| Calculated formula | C40 H41 Br O9 |
| SMILES | Brc1ccc(C(=O)OC2=C(C(=O)[C@@]3(C[C@](C[C@]2(C3=O)CC=C(C)C)(CC(=C)C(=O)OC)C(=O)OC)CC=C(C)C)C(=O)c2ccccc2)cc1.Brc1ccc(C(=O)OC2=C(C(=O)[C@]3(C[C@@](C[C@@]2(C3=O)CC=C(C)C)(CC(=C)C(=O)OC)C(=O)OC)CC=C(C)C)C(=O)c2ccccc2)cc1 |
| Title of publication | Rapid Access to Polyprenylated Phloroglucinols via Alkylative Dearomatization-Annulation: Total Synthesis of (\±)-Clusianone1 |
| Authors of publication | Ji Qi; John A. Porco |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12682 - 12683 |
| a | 10.838 ± 0.0005 Å |
| b | 11.4593 ± 0.0005 Å |
| c | 14.8502 ± 0.0006 Å |
| α | 72.325 ± 0.002° |
| β | 86.301 ± 0.002° |
| γ | 88.173 ± 0.002° |
| Cell volume | 1753.46 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110085.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110085.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110085.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110085.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.