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Information card for entry 7202516
Preview
| Coordinates | 7202516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 N2 O3 |
|---|---|
| Calculated formula | C21 H26 N2 O3 |
| SMILES | O=C1N([C@@H]2[C@H]3C=C[C@@H]([C@H]12)C3)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1.O=C1N([C@H]2[C@@H]3C=C[C@H]([C@@H]12)C3)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 |
| Title of publication | Synthesis of bi- and tricyclic ?-lactam libraries in aqueous medium |
| Authors of publication | Iván Kanizsai; Szilvia Gyónfalvi; Zsolt Szakonyi; Reijo Sillanpää; Ferenc Fülöp |
| Journal of publication | Green Chemistry |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 357 |
| a | 9.4031 ± 0.0005 Å |
| b | 9.3855 ± 0.0005 Å |
| c | 11.006 ± 0.0006 Å |
| α | 78.01 ± 0.003° |
| β | 84.307 ± 0.003° |
| γ | 82.744 ± 0.003° |
| Cell volume | 939.84 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1134 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7202516.cif |
| 180356 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/25. |
7202516.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202516.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202516.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202516.cif |
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