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Information card for entry 4028927
Preview
| Coordinates | 4028927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H34 N4 O6 |
|---|---|
| Calculated formula | C33 H34 N4 O6 |
| SMILES | N1(C(=O)[C@]([C@@H](C=C1c1ccccc1)c1ccccc1)(c1ccccc1)NC(=O)CNC(=O)CC)CC(=O)NCC(=O)OC.N1(C(=O)[C@@]([C@H](C=C1c1ccccc1)c1ccccc1)(c1ccccc1)NC(=O)CNC(=O)CC)CC(=O)NCC(=O)OC |
| Title of publication | Synthesis of Conformationally Constrained Peptidomimetics using Multicomponent Reactions |
| Authors of publication | Scheffelaar, Rachel; Nijenhuis, Roel A. Klein; Paravidino, Monica; Lutz, Martin; Spek, Anthony L.; Ehlers, Andreas W.; de Kanter, Frans J. J.; Groen, Marinus B.; Orru, Romano V. A.; Ruijter, Eelco |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 660 - 668 |
| a | 9.3373 ± 0.0001 Å |
| b | 19.3871 ± 0.0003 Å |
| c | 16.8614 ± 0.0003 Å |
| α | 90° |
| β | 103.728 ± 0.0009° |
| γ | 90° |
| Cell volume | 2965.11 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028927.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028927.cif |
| 99138 | 2014-01-30 | cif/ Adding structures of 4028927 via cif-deposit CGI script. |
4028927.cif |
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Users of the data should acknowledge the original authors of the
structural data.