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Information card for entry 2242930
Preview
| Coordinates | 2242930.cif |
|---|---|
| Structure factors | 2242930.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-[(Ethyne-1,2-diyl)bis(1,4-phenylenecarbonyl)]bis(<i>L</i>-alaninate) |
|---|---|
| Formula | C24 H24 N2 O6 |
| Calculated formula | C24 H24 N2 O6 |
| SMILES | O=C(N[C@@H](C)C(=O)OC)c1ccc(cc1)C#Cc1ccc(cc1)C(=O)N[C@@H](C)C(=O)OC |
| Title of publication | Crystal structure of dimethyl <i>N</i>,<i>N</i>'-[(ethyne-1,2-diyl)bis(1,4-phenylenecarbonyl)]bis(<small>L</small>-alaninate) |
| Authors of publication | Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 751 - 754 |
| a | 4.9409 ± 0.0004 Å |
| b | 39.015 ± 0.003 Å |
| c | 5.8447 ± 0.0004 Å |
| α | 90° |
| β | 100.905 ± 0.003° |
| γ | 90° |
| Cell volume | 1106.33 ± 0.15 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0785 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242930.cif 2242930.hkl |
| 215129 | 2019-05-14 | cif/ hkl/ Adding structures of 2242930 via cif-deposit CGI script. |
2242930.cif 2242930.hkl |
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Users of the data should acknowledge the original authors of the
structural data.