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Information card for entry 2228573
Preview
Coordinates | 2228573.cif |
---|---|
Structure factors | 2228573.hkl |
Original IUCr paper | HTML |
Chemical name | 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfinyl-1-benzofuran |
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Formula | C17 H14 F I O2 S |
Calculated formula | C17 H14 F I O2 S |
SMILES | Ic1cc2c(c(c3ccc(F)cc3)oc2cc1)S(=O)C(C)C |
Title of publication | 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfinyl-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 | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3261 |
a | 8.4345 ± 0.0001 Å |
b | 9.5874 ± 0.0002 Å |
c | 10.9324 ± 0.0002 Å |
α | 68.643 ± 0.001° |
β | 70.618 ± 0.001° |
γ | 89.241 ± 0.001° |
Cell volume | 770.83 ± 0.02 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 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 | 0.0213 |
Residual factor for significantly intense reflections | 0.0204 |
Weighted residual factors for significantly intense reflections | 0.0547 |
Weighted residual factors for all reflections included in the refinement | 0.0553 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181206 (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 2/22/85. |
2228573.cif 2228573.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. |
2228573.cif 2228573.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228573.cif 2228573.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. | 2228573.cif 2228573.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228573.cif 2228573.hkl |
11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228573.cif 2228573.hkl |
5801 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228572, 2228573, 2228574, 2228575, 2228576, 2228577, 2228578, 2228579, 2228580, 2228581 via cif-deposit CGI script. |
2228573.cif |
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Users of the data should acknowledge the original authors of the
structural data.