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Information card for entry 7150968
Preview
| Coordinates | 7150968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H16 O3 S |
|---|---|
| Calculated formula | C25 H16 O3 S |
| SMILES | c12ccccc1C(c1ccccc1S2(=O)=O)c1cc2c(ccc3ccccc23)o1 |
| 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 | 7.9717 ± 0.0001 Å |
| b | 20.6854 ± 0.0003 Å |
| c | 11.1804 ± 0.0002 Å |
| α | 90° |
| β | 101.143 ± 0.0007° |
| γ | 90° |
| Cell volume | 1808.87 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7150968.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150968.cif |
| 180295 | 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. |
7150968.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150968.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150968.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. | 7150968.cif |
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