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Information card for entry 2237315
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| Coordinates | 2237315.cif |
|---|---|
| Structure factors | 2237315.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine |
|---|---|
| Chemical name | 1-(4-Methylphenylsulfonyl)-4-[2-(trifluoromethyl)benzyl]piperazine |
| Formula | C19 H21 F3 N2 O2 S |
| Calculated formula | C19 H21 F3 N2 O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1C(F)(F)F |
| Title of publication | 1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine |
| Authors of publication | Sreenivasa, S.; Anitha, H. C.; ManojKumar, K. E.; Tonannavar, J.; Jayashree, Yenagi; Suchetan, P. A.; Palakshamurthy, B. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o239 |
| a | 9.5044 ± 0.0003 Å |
| b | 9.8389 ± 0.0003 Å |
| c | 12.1473 ± 0.0004 Å |
| α | 72.036 ± 0.001° |
| β | 77.024 ± 0.001° |
| γ | 62.384 ± 0.001° |
| Cell volume | 952.95 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (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 2/23/73. |
2237315.cif 2237315.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. |
2237315.cif 2237315.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. | 2237315.cif 2237315.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237315.cif 2237315.hkl |
| 75322 | 2013-03-09 | cif/ Adding structures of 2237315 via cif-deposit CGI script. |
2237315.cif |
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Users of the data should acknowledge the original authors of the
structural data.