Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239483
Preview
| Coordinates | 2239483.cif |
|---|---|
| Structure factors | 2239483.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-3-cyclohexylsulfinyl-2,4,6-trimethyl-1-benzofuran |
|---|---|
| Formula | C17 H21 Br O2 S |
| Calculated formula | C17 H21 Br O2 S |
| SMILES | Cc1oc2c(c1S(=O)(=O)C1CCCCC1)c(C)c(c(c2)C)Br |
| Title of publication | 5-Bromo-3-cyclohexylsulfinyl-2,4,6-trimethyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o310 |
| a | 5.9051 ± 0.0004 Å |
| b | 11.706 ± 0.0009 Å |
| c | 12.7906 ± 0.001 Å |
| α | 65.839 ± 0.004° |
| β | 85.795 ± 0.004° |
| γ | 83.394 ± 0.004° |
| Cell volume | 801.01 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239483.cif 2239483.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239483.cif 2239483.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239483.cif 2239483.hkl |
| 110766 | 2014-04-19 | cif/ hkl/ Adding structures of 2239483 via cif-deposit CGI script. |
2239483.cif 2239483.hkl |
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.