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Information card for entry 7055042
Preview
| Coordinates | 7055042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H42 N4 O3 |
|---|---|
| Calculated formula | C37 H42 N4 O3 |
| SMILES | O=C1N(CN2CCOCC2)c2ccccc2[C@]21N(C)C[C@H]([C@@]12C(=O)/C(=C/c2ccc(C)cc2)CN(C1)C)c1ccc(C)cc1.O=C1N(CN2CCOCC2)c2ccccc2[C@@]21N(C)C[C@@H]([C@]12C(=O)/C(=C/c2ccc(C)cc2)CN(C1)C)c1ccc(C)cc1 |
| Title of publication | Synthesis and DFT studies of an antitumor active spiro-oxindole |
| Authors of publication | Girgis, Adel S.; Mabied, Ahmed F.; Stawinski, Jacek; Hegazy, Lamees; George, Riham F.; Farag, Hanaa; Shalaby, ElSayed M.; Farag, I. S. Ahmed |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 10 |
| Pages of publication | 8017 |
| a | 16.6007 ± 0.001 Å |
| b | 11.3683 ± 0.001 Å |
| c | 20.5655 ± 0.001 Å |
| α | 90° |
| β | 120° |
| γ | 90° |
| Cell volume | 3361.2 ± 0.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.2446 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for all reflections | 0.1288 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9671 |
| 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. |
7055042.cif |
| 162118 | 2015-10-09 | cif/ Updating files of 7055042 Original log message: Adding full bibliography for 7055042.cif. |
7055042.cif |
| 152959 | 2015-08-06 | cif/ Adding structures of 7055042 via cif-deposit CGI script. |
7055042.cif |
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