Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233692
Preview
| Coordinates | 2233692.cif |
|---|---|
| Structure factors | 2233692.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-3-cyclopentylsulfinyl-2,7-dimethyl-1-benzofuran |
|---|---|
| Formula | C15 H17 Br O2 S |
| Calculated formula | C15 H17 Br O2 S |
| SMILES | Brc1cc2c(S(=O)C3CCCC3)c(oc2c(c1)C)C |
| Title of publication | 5-Bromo-3-cyclopentylsulfinyl-2,7-dimethyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o373 |
| a | 19.5624 ± 0.0008 Å |
| b | 8.3501 ± 0.0004 Å |
| c | 17.5346 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2864.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (current) | 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 2/23/36. |
2233692.cif 2233692.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. |
2233692.cif 2233692.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233692.cif 2233692.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233692.cif 2233692.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233692.cif 2233692.hkl |
| 38506 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233692 via cif-deposit CGI script. |
2233692.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.