Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229680
Preview
| Coordinates | 2229680.cif |
|---|---|
| Structure factors | 2229680.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 10-Phenyl-6b,7,8,9,9a,10-hexahydro-6<i>H</i>- cyclopenta[4,5]pyrano[3,2-<i>c</i>]chromen-6,9-dione |
|---|---|
| Chemical name | 16-phenyl-8,17-dioxatetracyclo[8.7.0.0^2,7^.0^11,15^]heptadeca- 1(10),2(7),3,5-tetraene-9,14-dione |
| Formula | C21 H16 O4 |
| Calculated formula | C21 H16 O4 |
| SMILES | O1c2c3c(oc(=O)c2[C@H]2[C@@H]([C@H]1c1ccccc1)C(=O)CC2)cccc3.O1c2c3c(oc(=O)c2[C@@H]2[C@H]([C@@H]1c1ccccc1)C(=O)CC2)cccc3 |
| Title of publication | 10-Phenyl-6b,7,8,9,9a,10-hexahydro-6<i>H</i>-cyclopenta[4,5]pyrano[3,2-<i>c</i>]chromen-6,9-dione |
| Authors of publication | Qiao, Zhen; Liu, Li; Wang, Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o855 |
| a | 9.1672 ± 0.0014 Å |
| b | 8.6538 ± 0.0014 Å |
| c | 19.899 ± 0.003 Å |
| α | 90° |
| β | 91.295 ± 0.003° |
| γ | 90° |
| Cell volume | 1578.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1422 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229680.cif 2229680.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229680.cif 2229680.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229680.cif 2229680.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229680.cif 2229680.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229680.cif 2229680.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229680.cif 2229680.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229680.cif 2229680.hkl |
| 19146 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229680 via cif-deposit CGI script. |
2229680.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.