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Information card for entry 2230318
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| Coordinates | 2230318.cif |
|---|---|
| Structure factors | 2230318.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate |
|---|---|
| Formula | C12 H17 N O3 S |
| Calculated formula | C12 H17 N O3 S |
| SMILES | c1(ccccc1C[NH2+][C@H](C(=O)[O-])CCSC)O |
| Title of publication | (<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate |
| Authors of publication | Brancatelli, Giovanna; Bruno, Giuseppe; Nicoló, Francesco; Canfora, Loredana; Ruisi, Giuseppe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1366 - o1367 |
| a | 5.3221 ± 0.0002 Å |
| b | 5.8369 ± 0.0002 Å |
| c | 10.5564 ± 0.0005 Å |
| α | 98.2 ± 0.003° |
| β | 90.78 ± 0.003° |
| γ | 96.849 ± 0.003° |
| Cell volume | 322.1 ± 0.02 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2230318.cif 2230318.hkl |
| 181225 | 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 2/23/03. |
2230318.cif 2230318.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. |
2230318.cif 2230318.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230318.cif 2230318.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. | 2230318.cif 2230318.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230318.cif 2230318.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230318.cif 2230318.hkl |
| 22294 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230318 via cif-deposit CGI script. |
2230318.cif |
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Users of the data should acknowledge the original authors of the
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