Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501966
Preview
| Coordinates | 1501966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 O4 |
|---|---|
| Calculated formula | C21 H18 O4 |
| SMILES | COC(=O)c1cccc(c1)c1ccc2c(c1)C(=O)C1=C(O2)CCCC1 |
| Title of publication | Tetrahydroxanthones by sequential Pd-catalyzed C-O and C-C bond construction and use in the identification of the "antiausterity" pharmacophore of the kigamicins. |
| Authors of publication | Turner, Penelope A.; Griffin, Ellanna M.; Whatmore, Jacqueline L.; Shipman, Michael |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1056 - 1059 |
| a | 12.2467 ± 0.0002 Å |
| b | 7.47592 ± 0.00013 Å |
| c | 17.7579 ± 0.0003 Å |
| α | 90° |
| β | 96.7267 ± 0.0017° |
| γ | 90° |
| Cell volume | 1614.64 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501966.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501966.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501966.cif |
| 35304 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501966 via cif-deposit CGI script. |
1501966.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.