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Information card for entry 7154669
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| Coordinates | 7154669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Szpilman12 |
|---|---|
| Chemical name | methyl 3-isopropyl-1-methyl-4,9-dioxo-2,3,4,9-tetrahydro-1H-benzo[f]isoindole-1-carboxylate |
| Formula | C18 H19 N O4 |
| Calculated formula | C18 H19 N O4 |
| SMILES | O=C1c2c(C(=O)C3=C1[C@@H](N[C@@]3(C(=O)OC)C)C(C)C)cccc2.O=C1c2c(C(=O)C3=C1[C@H](N[C@]3(C(=O)OC)C)C(C)C)cccc2 |
| Title of publication | Synthesis and stability of cyclic α-hydrogen nitroxides. |
| Authors of publication | Toledo, Hila; Amar, Michal; Bar, Sukanta; Iron, Mark A.; Fridman, Natalia; Tumanskii, Boris; Shimon, Linda J. W.; Botoshansky, Mark; Szpilman, Alex M. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 43 |
| Pages of publication | 10726 - 10733 |
| a | 15.518 ± 0.0004 Å |
| b | 12.321 ± 0.0005 Å |
| c | 9.057 ± 0.0008 Å |
| α | 90° |
| β | 106.742 ± 0.003° |
| γ | 90° |
| Cell volume | 1658.27 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154669.cif |
| 171347 | 2015-12-09 | cif/ Updating files of 7154666, 7154667, 7154668, 7154669, 7154670, 7154671, 7154672 Original log message: Adding full bibliography for 7154666--7154672.cif. |
7154669.cif |
| 153643 | 2015-08-25 | cif/ Adding structures of 7154666, 7154667, 7154668, 7154669, 7154670, 7154671, 7154672 via cif-deposit CGI script. |
7154669.cif |
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Users of the data should acknowledge the original authors of the
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