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Information card for entry 2017942
Preview
Coordinates | 2017942.cif |
---|---|
Structure factors | 2017942.hkl |
Original IUCr paper | HTML |
Chemical name | 3-Benzyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one |
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Formula | C16 H14 F N O S |
Calculated formula | C16 H14 F N O S |
SMILES | Fc1ccc(cc1)C1SCC(=O)N1Cc1ccccc1 |
Title of publication | 3-Benzyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one |
Authors of publication | Gutiérrez, Alexander; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 1 |
Pages of publication | o10 - o12 |
a | 9.6931 ± 0.0009 Å |
b | 16.8888 ± 0.0016 Å |
c | 16.4202 ± 0.0018 Å |
α | 90° |
β | 94.706 ± 0.012° |
γ | 90° |
Cell volume | 2679 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1238 |
Residual factor for significantly intense reflections | 0.0516 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.1241 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
180848 (current) | 2016-04-02 | 2017942.cif 2017942.hkl | |
176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017942.cif |
125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017942.cif |
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. | 2017942.cif |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017942.cif |
9288 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017942 via cif-deposit CGI script. |
2017942.cif |
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Users of the data should acknowledge the original authors of the
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