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Information card for entry 2239627
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| Coordinates | 2239627.cif |
|---|---|
| Structure factors | 2239627.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-[(2-Hydroxyethyl)(methyl)amino]thiophene-2-carbaldehyde |
|---|---|
| Formula | C8 H11 N O2 S |
| Calculated formula | C8 H11 N O2 S |
| SMILES | CN(c1ccc(s1)C=O)CCO |
| Title of publication | 5-[(2-Hydroxyethyl)(methyl)amino]thiophene-2-carbaldehyde |
| Authors of publication | Sun, Xian-Shun; Shao, Nan-Qi; Li, Dan-Dan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o724 |
| a | 15.764 ± 0.005 Å |
| b | 5.136 ± 0.005 Å |
| c | 11.028 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 892.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0249 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239627.cif 2239627.hkl |
| 181315 | 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 2/23/96. |
2239627.cif 2239627.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. |
2239627.cif 2239627.hkl |
| 115044 | 2014-06-02 | cif/ hkl/ Adding structures of 2239627 via cif-deposit CGI script. |
2239627.cif 2239627.hkl |
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Users of the data should acknowledge the original authors of the
structural data.