Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504474
Preview
| Coordinates | 1504474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H21 Br O8 |
|---|---|
| Calculated formula | C18 H21 Br O8 |
| SMILES | Br[C@@]12C=C[C@]3(OC2=O)[C@@H]([C@@]1(C)C(=O)OC)CCCC3(C(=O)OC)C(=O)OC.Br[C@]12C=C[C@@]3(OC2=O)[C@H]([C@]1(C)C(=O)OC)CCCC3(C(=O)OC)C(=O)OC |
| Title of publication | Progress toward the synthesis of the basiliolides and transtaganolides: an intramolecular pyrone Diels-Alder entry into a novel class of natural products. |
| Authors of publication | Nelson, Hosea M.; Stoltz, Brian M. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 25 - 28 |
| a | 6.6117 ± 0.0003 Å |
| b | 19.4403 ± 0.0016 Å |
| c | 14.6195 ± 0.0013 Å |
| α | 90° |
| β | 101.003 ± 0.003° |
| γ | 90° |
| Cell volume | 1844.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1128 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.437 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1504474.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504474.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504474.cif |
| 42093 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504474 via cif-deposit CGI script. |
1504474.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.