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Information card for entry 2019638
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| Coordinates | 2019638.cif |
|---|---|
| Structure factors | 2019638.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-6-Oxo-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid |
|---|---|
| Formula | C11 H13 N O3 S |
| Calculated formula | C11 H13 N O3 S |
| SMILES | [C@H]1(CCCC(=O)N1Cc1ccsc1)C(=O)O |
| Title of publication | Electronic structure, novel synthesis, and O—H···O and C—H···O interactions in two 6-oxopiperidine-2-carboxylic acid derivatives |
| Authors of publication | Vrábel, Viktor; Sivý, Július; Šafář, Peter; Marchalín, Štefan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | 817 - 822 |
| a | 7.956 ± 0.0004 Å |
| b | 10.371 ± 0.0005 Å |
| c | 13.8612 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1143.71 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019638.cif 2019638.hkl |
| 180864 | 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 2/01/96. |
2019638.cif 2019638.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. |
2019638.cif 2019638.hkl |
| 121045 | 2014-08-01 | cif/ hkl/ Adding structures of 2019637, 2019638 via cif-deposit CGI script. |
2019638.cif 2019638.hkl |
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