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Information card for entry 2020072
Preview
| Coordinates | 2020072.cif |
|---|---|
| Structure factors | 2020072.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (2<i>Z</i>)-2-(benzoylamino)-3-(thiophen-2-yl)prop-2-enoate |
|---|---|
| Formula | C15 H13 N O3 S |
| Calculated formula | C15 H13 N O3 S |
| SMILES | C(=O)(/C(NC(=O)c1ccccc1)=C/c1sccc1)OC |
| Title of publication | Dihydrooxazolones and dihydroimidazolones derived from acylglycines: syntheses, molecular strctures and supramolecular assembly |
| Authors of publication | Subbulakshmi, Karanth N.; Narayana, Badiadka; Yathirajan, Hemmige S.; Akkurt, Mehmet; Çelik, Ömer; Ersanlı, Cem Cüneyt; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| a | 16.6123 ± 0.0003 Å |
| b | 9.7589 ± 0.0002 Å |
| c | 17.7543 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2878.29 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020072.cif 2020072.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020072.cif 2020072.hkl |
| 152603 | 2015-07-29 | cif/ hkl/ Adding structures of 2020067, 2020068, 2020069, 2020070, 2020071, 2020072 via cif-deposit CGI script. |
2020072.cif 2020072.hkl |
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Users of the data should acknowledge the original authors of the
structural data.