Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150969
Preview
| Coordinates | 7150969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H16 O2 S |
|---|---|
| Calculated formula | C25 H16 O2 S |
| SMILES | S1(=O)c2ccccc2C2(c3ccccc13)Oc1c3ccccc3ccc1C=C2 |
| Title of publication | Ring contraction during the 6π-electrocyclisation of naphthopyran valence tautomers |
| Authors of publication | Gabbutt, Christopher D.; Heron, B. Mark; Kolla, Suresh B.; Kilner, Colin; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3096 - 3104 |
| a | 19.3719 ± 0.0008 Å |
| b | 11.51 ± 0.0005 Å |
| c | 16.4409 ± 0.0006 Å |
| α | 90° |
| β | 99.926 ± 0.002° |
| γ | 90° |
| Cell volume | 3611 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180295 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09. |
7150969.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150969.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150969.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150969.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.