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Information card for entry 2236585
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| Coordinates | 2236585.cif |
|---|---|
| Structure factors | 2236585.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 7-Bromo-1-(3-fluorophenylsulfonyl)-2-methylnaphtho[2,1-<i>b</i>]furan |
|---|---|
| Formula | C19 H12 Br F O3 S |
| Calculated formula | C19 H12 Br F O3 S |
| SMILES | Brc1ccc2c3c(S(=O)(=O)c4cccc(F)c4)c(oc3ccc2c1)C |
| Title of publication | 7-Bromo-1-(3-fluorophenylsulfonyl)-2-methylnaphtho[2,1-<i>b</i>]furan |
| 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 | 10 |
| Pages of publication | o3047 |
| a | 7.7141 ± 0.0002 Å |
| b | 8.1619 ± 0.0002 Å |
| c | 13.4046 ± 0.0004 Å |
| α | 74.277 ± 0.002° |
| β | 86.41 ± 0.002° |
| γ | 89.044 ± 0.002° |
| Cell volume | 810.8 ± 0.04 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236585.cif 2236585.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236585.cif 2236585.hkl |
| 181287 | 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 2/23/65. |
2236585.cif 2236585.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. |
2236585.cif 2236585.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236585.cif 2236585.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. | 2236585.cif 2236585.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236585.cif 2236585.hkl |
| 70165 | 2012-12-21 | cif/ Adding structures of 2236585 via cif-deposit CGI script. |
2236585.cif |
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Users of the data should acknowledge the original authors of the
structural data.