Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029893
Preview
| Coordinates | 4029893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(naphthalen-1-yl)cyclohexanone |
|---|---|
| Formula | C16 H16 O |
| Calculated formula | C16 H16 O |
| SMILES | O=C1C(CCCC1)c1cccc2ccccc12 |
| Title of publication | A three-step process to facilitate the annulation of polycyclic aromatic hydrocarbons. |
| Authors of publication | Martin, Sara E.; Streeter, Matthew D.; Jones, Laurel L.; Klepfer, Matthew S.; Atmatzidis, Kyriakos; Wille, Kristen D.; Harrison, Sean A.; Hoegg, Edward D.; Sheridan, Heather M.; Kramer, Stephanie; Parrish, Damon A.; Amick, Aaron W. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 17 |
| Pages of publication | 8324 - 8330 |
| a | 12.539 ± 0.004 Å |
| b | 7.252 ± 0.002 Å |
| c | 14.199 ± 0.005 Å |
| α | 90° |
| β | 110.964 ± 0.005° |
| γ | 90° |
| Cell volume | 1205.7 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1345 |
| Residual factor for significantly intense reflections | 0.0995 |
| Weighted residual factors for significantly intense reflections | 0.3157 |
| Weighted residual factors for all reflections included in the refinement | 0.3365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178477 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/98. |
4029893.cif |
| 124759 | 2014-10-06 | cif/ Updating files of 4029892, 4029893, 4029894 Original log message: Adding full bibliography for 4029892--4029894.cif. |
4029893.cif |
| 122500 | 2014-08-26 | cif/ Adding structures of 4029893 via cif-deposit CGI script. |
4029893.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.