Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103222
Preview
| Coordinates | 4103222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H37 Br O6 |
|---|---|
| Calculated formula | C36 H37 Br O6 |
| SMILES | Brc1ccc(C(=O)O[C@H]2[C@H]3C[C@@]4(C(=O)[C@@](C(=O)[C@]2(C4=O)CC=C(C)C)(C3(C)C)C(=O)c2ccccc2)CC=C(C)C)cc1.Brc1ccc(C(=O)O[C@@H]2[C@@H]3C[C@]4(C(=O)[C@](C(=O)[C@@]2(C4=O)CC=C(C)C)(C3(C)C)C(=O)c2ccccc2)CC=C(C)C)cc1 |
| Title of publication | Total Synthesis of Plukenetione A |
| Authors of publication | Qiang Zhang; Branko Mitasev; Ji Qi; John A. Porco |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14212 - 14215 |
| a | 19.7588 ± 0.0009 Å |
| b | 7.783 ± 0.0004 Å |
| c | 20.3595 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3130.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
4103222.cif |
| 178778 | 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 4/10/32. |
4103222.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103222.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103222.cif |
| 26180 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103222 via cif-deposit CGI script. |
4103222.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.