Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111215
Preview
| Coordinates | 7111215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 O6 |
|---|---|
| Calculated formula | C19 H14 O6 |
| SMILES | O1COC(=C(c2ccccc2)\C(=O)O)\C\1=C(c1ccccc1)/C(=O)O |
| Title of publication | Ustalic acid as a toxin and related compounds from the mushroom Tricholoma ustale |
| Authors of publication | Sano, Yosuke; Sayama, Kazutoshi; Arimoto, Yasushi; Inakuma, Takahiro; Kobayashi, Kimiko; Koshino, Hiroyuki; Kawagishi, Hirokazu |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 13 |
| Pages of publication | 1384 |
| a | 12.699 ± 0.002 Å |
| b | 12.3295 ± 0.0008 Å |
| c | 20.909 ± 0.002 Å |
| α | 90° |
| β | 92.241 ± 0.009° |
| γ | 90° |
| Cell volume | 3271.3 ± 0.6 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.604 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7111215.cif |
| 96359 | 2014-01-29 | cif/ Adding structures of 7111215 via cif-deposit CGI script. |
7111215.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.