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Information card for entry 2240137
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| Coordinates | 2240137.cif |
|---|---|
| Structure factors | 2240137.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>S</i>,<i>N</i>-Dibenzyl-<i>D</i>-penicillamine monohydrate |
|---|---|
| Formula | C19 H25 N O3 S |
| Calculated formula | C19 H25 N O3 S |
| SMILES | S(C([C@@H]([NH2+]Cc1ccccc1)C(=O)[O-])(C)C)Cc1ccccc1.O |
| Title of publication | Crystal structure of <i>S</i>,<i>N</i>-dibenzyl-<small>D</small>-penicillamine monohydrate |
| Authors of publication | Yoshinari, Nobuto; Konno, Takumi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1209 |
| a | 19.93 ± 0.002 Å |
| b | 6.25 ± 0.0007 Å |
| c | 30.645 ± 0.004 Å |
| α | 90° |
| β | 98.715 ± 0.007° |
| γ | 90° |
| Cell volume | 3773.1 ± 0.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71075 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 |
2240137.cif 2240137.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. |
2240137.cif 2240137.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. |
2240137.cif 2240137.hkl |
| 125971 | 2014-10-30 | cif/ hkl/ Adding structures of 2240137 via cif-deposit CGI script. |
2240137.cif 2240137.hkl |
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Users of the data should acknowledge the original authors of the
structural data.