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Information card for entry 2240118
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| Coordinates | 2240118.cif |
|---|---|
| Structure factors | 2240118.hkl |
| Original IUCr paper | HTML |
| Common name | wwb04 |
|---|---|
| Chemical name | (<i>R</i>~S~)-<i>N</i>-[(1<i>R</i>,2<i>S</i>)-2-Benzyloxy-1-(2,6-dimethylphenyl)propyl]-2-methylpropane-2-sulfinamide |
| Formula | C22 H31 N O2 S |
| Calculated formula | C22 H31 N O2 S |
| SMILES | S(=O)(N[C@@H]([C@@H](OCc1ccccc1)C)c1c(cccc1C)C)C(C)(C)C |
| Title of publication | Crystal structures of (<i>R</i>~S~)-<i>N</i>-[(1<i>R</i>,2<i>S</i>)-2-benzyloxy-1-(2,6-dimethylphenyl)propyl]-2-methylpropane-2-sulfinamide and (<i>R</i>~S~)-<i>N</i>-[(1<i>S</i>,2<i>R</i>)-2-benzyloxy-1-(2,4,6-trimethylphenyl)propyl]-2-methylpropane-2-sulfinamide: two related protected 1,2-amino alcohols |
| Authors of publication | Carbone, Matthew R.; Centola, Garrick A.; Haas, Adam; McClelland, Kevin P.; Moskowitz, Michael D.; Verderame, Angelo M.; Olezeski, Mikael S.; Papa, Louis J.; Dorn, Stephanie C. M.; Brennessel, William W.; Weix, Daniel J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 365 - 369 |
| a | 9.1567 ± 0.0013 Å |
| b | 10.2951 ± 0.0015 Å |
| c | 22.494 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2120.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240118.cif 2240118.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240118.cif 2240118.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240118.cif 2240118.hkl |
| 125900 | 2014-10-26 | cif/ hkl/ Adding structures of 2240118, 2240119 via cif-deposit CGI script. |
2240118.cif 2240118.hkl |
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Users of the data should acknowledge the original authors of the
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