Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7221732
Preview
| Coordinates | 7221732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4a-hydroxy 3,3-dimethy-l 2,3,4,4a-tetrhydro-1H-benzo[b]xanthen-1-one |
|---|---|
| Formula | C19 H18 O3 |
| Calculated formula | C19 H18 O3 |
| SMILES | c1cccc2c1c1c(cc2)OC2(C(=C1)C(=O)CC(C2)(C)C)O |
| Title of publication | Reinvestigation of the Reaction between 1, 3-Diketones and 2-Hydroxyarylaldehydes: A Short, Atom-Economical Entry to Tetrahydroxanthenones |
| Authors of publication | Meshram, Harshadas Mitaram; L, Chandrasekhara Rao; N, satish kumar; Nanubolu, Jagadeesh Babu |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 11.6133 ± 0.0008 Å |
| b | 6.8128 ± 0.0005 Å |
| c | 20.3843 ± 0.0013 Å |
| α | 90° |
| β | 108.514 ± 0.003° |
| γ | 90° |
| Cell volume | 1529.32 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0605 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221732.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221732.cif |
| 152961 | 2015-08-06 | cif/ Adding structures of 7221732 via cif-deposit CGI script. |
7221732.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.