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Information card for entry 2234231
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| Coordinates | 2234231.cif |
|---|---|
| Structure factors | 2234231.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>S</i>,3<i>R</i>)-<i>tert</i>-Butyl <i>N</i>-[4-(<i>N</i>-benzyl-4-fluorobenzenesulfonamido)-3-hydroxy-1- phenylbutan-2-yl]carbamate |
|---|---|
| Formula | C28 H33 F N2 O5 S |
| Calculated formula | C28 H33 F N2 O5 S |
| SMILES | S(=O)(=O)(N(Cc1ccccc1)C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)c1ccc(F)cc1 |
| Title of publication | (2<i>S</i>,3<i>R</i>)-<i>tert</i>-Butyl <i>N</i>-[4-(<i>N</i>-benzyl-4-fluorobenzenesulfonamido)-3-hydroxy-1-phenylbutan-2-yl]carbamate |
| Authors of publication | Moreth, Marcele; de Souza, Marcus V.N.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1138 - o1139 |
| a | 5.4116 ± 0.0001 Å |
| b | 25.5513 ± 0.0008 Å |
| c | 9.8615 ± 0.0003 Å |
| α | 90° |
| β | 101.641 ± 0.002° |
| γ | 90° |
| Cell volume | 1335.54 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234231.cif 2234231.hkl |
| 181264 | 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 2/23/42. |
2234231.cif 2234231.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. |
2234231.cif 2234231.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234231.cif 2234231.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. | 2234231.cif 2234231.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234231.cif 2234231.hkl |
| 55497 | 2012-05-05 | cif/ Adding structures of 2234231 via cif-deposit CGI script. |
2234231.cif |
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Users of the data should acknowledge the original authors of the
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