Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543478
Preview
| Coordinates | 1543478.cif |
|---|---|
| Structure factors | 1543478.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Methyl 8-oxo-2-phenyl-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate |
|---|---|
| Formula | C17 H14 O4 |
| Calculated formula | C17 H14 O4 |
| SMILES | O=C1C=CC2(OC(=C(C2)C(=O)OC)c2ccccc2)C=C1 |
| Title of publication | Methyl 8-oxo-2-phenyl-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate |
| Authors of publication | Gomes, Ralph C.; de Simoni, Deborah; Coelho, Fernando |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160925 |
| a | 8.0416 ± 0.0008 Å |
| b | 9.4577 ± 0.001 Å |
| c | 9.7397 ± 0.001 Å |
| α | 74.168 ± 0.002° |
| β | 84.636 ± 0.002° |
| γ | 78.731 ± 0.002° |
| Cell volume | 698.28 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183690 (current) | 2016-06-18 | cif/ hkl/ Adding structures of 1543478 via cif-deposit CGI script. |
1543478.cif 1543478.hkl |
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.