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Information card for entry 4024666
Preview
| Coordinates | 4024666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H16 Br N O2 S |
|---|---|
| Calculated formula | C18 H16 Br N O2 S |
| SMILES | Brc1c(C(=C(/SC)c2ccccc2)/C#N)cc(OC)c(OC)c1 |
| Title of publication | Novel Route to 2,3-Substituted Benzo[b]thiophenes via Intramolecular Radical Cyclization |
| Authors of publication | Prabal P. Singh; A. K. Yadav; H. Ila; H. Junjappa |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 5496 - 5501 |
| a | 6.86 ± 0.005 Å |
| b | 7.634 ± 0.005 Å |
| c | 16.845 ± 0.005 Å |
| α | 81.178 ± 0.005° |
| β | 86.386 ± 0.005° |
| γ | 79.835 ± 0.005° |
| Cell volume | 857.5 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.2092 |
| Weighted residual factors for all reflections included in the refinement | 0.2787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4024666.cif |
| 178425 | 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 4/02/46. |
4024666.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024666.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024666.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024666.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024666.cif |
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