Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019637
Preview
| Coordinates | 2019637.cif |
|---|---|
| Structure factors | 2019637.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-6-Oxo-1-(thiophen-2-ylmethyl)piperidine-2-carboxylic acid |
|---|---|
| Formula | C11 H13 N O3 S |
| Calculated formula | C11 H13 N O3 S |
| 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 | 5.3473 ± 0.0011 Å |
| b | 13.073 ± 0.002 Å |
| c | 8.408 ± 0.005 Å |
| α | 90° |
| β | 103.88 ± 0.03° |
| γ | 90° |
| Cell volume | 570.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2019637.cif 2019637.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. |
2019637.cif 2019637.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. |
2019637.cif 2019637.hkl |
| 121045 | 2014-08-01 | cif/ hkl/ Adding structures of 2019637, 2019638 via cif-deposit CGI script. |
2019637.cif 2019637.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.