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Information card for entry 2229305
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| Coordinates | 2229305.cif |
|---|---|
| Structure factors | 2229305.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-3-(4-fluorophenylsulfinyl)-2,7-dimethyl-1-benzofuran |
|---|---|
| Formula | C16 H12 Br F O2 S |
| Calculated formula | C16 H12 Br F O2 S |
| SMILES | Brc1cc2c(S(=O)c3ccc(F)cc3)c(oc2c(c1)C)C |
| Title of publication | 5-Bromo-3-(4-fluorophenylsulfinyl)-2,7-dimethyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o351 |
| a | 7.6696 ± 0.0001 Å |
| b | 8.6308 ± 0.0001 Å |
| c | 12.3225 ± 0.0002 Å |
| α | 96.084 ± 0.001° |
| β | 91.51 ± 0.001° |
| γ | 113.609 ± 0.001° |
| Cell volume | 741.081 ± 0.019 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0341 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229305.cif 2229305.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229305.cif 2229305.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229305.cif 2229305.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. | 2229305.cif 2229305.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229305.cif 2229305.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229305.cif 2229305.hkl |
| 12398 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229305 via cif-deposit CGI script. |
2229305.cif |
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Users of the data should acknowledge the original authors of the
structural data.