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Information card for entry 2018672
Preview
| Coordinates | 2018672.cif |
|---|---|
| Structure factors | 2018672.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | (<i>S</i>)-1-phenylethanaminium (<i>R</i>)-thiomalate |
|---|---|
| Chemical name | (<i>S</i>)-1-phenylethanaminium (<i>R</i>)-3-carboxy-2-sulfanylpropanoate |
| Formula | C12 H17 N O4 S |
| Calculated formula | C12 H17 N O4 S |
| SMILES | S[C@H](CC(=O)O)C(=O)[O-].[NH3+][C@@H](C)c1ccccc1 |
| Title of publication | An optically resolved crystal of thiomalate: (<i>S</i>)-1-phenylethanaminium (<i>R</i>)-thiomalate |
| Authors of publication | Igawa, Kosuke; Yoshinari, Nobuto; Konno, Takumi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o332 - o334 |
| a | 9.0547 ± 0.0007 Å |
| b | 8.2304 ± 0.0005 Å |
| c | 9.3016 ± 0.0007 Å |
| α | 90° |
| β | 92.76 ± 0.002° |
| γ | 90° |
| Cell volume | 692.39 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018672.cif 2018672.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018672.cif 2018672.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018672.cif 2018672.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018672.cif 2018672.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. | 2018672.cif 2018672.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018672.cif 2018672.hkl |
| 70273 | 2012-12-21 | cif/ Adding structures of 2018672 via cif-deposit CGI script. |
2018672.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.