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Information card for entry 2238251
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| Coordinates | 2238251.cif |
|---|---|
| Structure factors | 2238251.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine |
|---|---|
| Formula | C18 H20 F2 N2 O2 S |
| Calculated formula | C18 H20 F2 N2 O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccc(c(c1)F)F |
| Title of publication | 1-(3,4-Difluorobenzyl)-4-(4-methylphenylsulfonyl)piperazine |
| Authors of publication | Sreenivasa, S.; Anitha, H. C.; Suchetan, P. A.; Palakshamurthy, B. S.; Savanur, J.; Tonannavar, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1179 |
| a | 6.668 ± 0.0002 Å |
| b | 36.0404 ± 0.0008 Å |
| c | 7.6093 ± 0.0002 Å |
| α | 90° |
| β | 99.728 ± 0.002° |
| γ | 90° |
| Cell volume | 1802.35 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238251.cif 2238251.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. |
2238251.cif 2238251.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238251.cif 2238251.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238251.cif 2238251.hkl |
| 87508 | 2013-08-27 | cif/ Adding structures of 2238251 via cif-deposit CGI script. |
2238251.cif |
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Users of the data should acknowledge the original authors of the
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