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Information card for entry 2228245
Preview
| Coordinates | 2228245.cif |
|---|---|
| Structure factors | 2228245.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>(S,S)</i>-TsDPEN |
|---|---|
| Chemical name | <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4- methylbenzenesulfonamide |
| Formula | C21 H22 N2 O2 S |
| Calculated formula | C21 H22 N2 O2 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1 |
| Title of publication | <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide [(<i>S</i>,<i>S</i>)-TsDPEN] |
| Authors of publication | Schlemmer, Claudine; Schollmeyer, Dieter; Blank, Nancy; Stoye, Alexander; Opatz, Till |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3343 |
| a | 6.3892 ± 0.0006 Å |
| b | 12.229 ± 0.0011 Å |
| c | 24.281 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1897.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228245.cif 2228245.hkl |
| 181203 | 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 2/22/82. |
2228245.cif 2228245.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. |
2228245.cif 2228245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228245.cif 2228245.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. | 2228245.cif 2228245.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228245.cif 2228245.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228245.cif 2228245.hkl |
| 5767 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228242, 2228243, 2228244, 2228245, 2228246, 2228247, 2228248, 2228249, 2228250, 2228251 via cif-deposit CGI script. |
2228245.cif |
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Users of the data should acknowledge the original authors of the
structural data.