Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031309
Preview
| Coordinates | 4031309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 9,10-dimethoxy-4,5-dihydrobenzo[l]acephenanthrylene |
|---|---|
| Formula | C22 H18 O2 |
| Calculated formula | C22 H18 O2 |
| SMILES | c12c(c(c(cc1)OC)OC)ccc1c2c2c3c(c1)CCc3ccc2 |
| Title of publication | Modular, Metal-Catalyzed Cycloisomerization Approach to Angularly Fused Polycyclic Aromatic Hydrocarbons and Their Oxidized Derivatives. |
| Authors of publication | Thomson, Paul F.; Parrish, Damon; Pradhan, Padmanava; Lakshman, Mahesh K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 15 |
| Pages of publication | 7435 - 7446 |
| a | 8.2204 ± 0.001 Å |
| b | 7.1959 ± 0.0009 Å |
| c | 26.743 ± 0.003 Å |
| α | 90° |
| β | 92.96 ± 0.002° |
| γ | 90° |
| Cell volume | 1579.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction 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 all reflections | 0.0794 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
4031309.cif |
| 154678 | 2015-09-06 | cif/ Updating files of 4031309, 4031310, 4031311, 4031312, 4031313 Original log message: Adding full bibliography for 4031309--4031313.cif. |
4031309.cif |
| 152433 | 2015-07-23 | cif/ Adding structures of 4031309 via cif-deposit CGI script. |
4031309.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.