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Information card for entry 4035501
Preview
| Coordinates | 4035501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CCDC 1540292_Compound 6_SB97d_2_0m |
|---|---|
| Formula | C16 H16 N2 O4 |
| Calculated formula | C16 H16 N2 O4 |
| SMILES | C(=O)(O)c1ccc(cc1)NCCNc1ccc(C(=O)O)cc1 |
| Title of publication | Catalyst-Free Synthesis of Aryl Diamines via a Three-Step Reaction Process. |
| Authors of publication | Bulut, Safak; Queen, Wendy L. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 7 |
| Pages of publication | 3806 - 3818 |
| a | 5.0825 ± 0.0012 Å |
| b | 10.495 ± 0.003 Å |
| c | 13.156 ± 0.003 Å |
| α | 90° |
| β | 100.552 ± 0.009° |
| γ | 90° |
| Cell volume | 689.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 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 | 0.0935 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1963 |
| Weighted residual factors for all reflections included in the refinement | 0.2159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226949 (current) | 2019-11-11 | cif/ Adding structures of 4035498, 4035499, 4035500, 4035501 via cif-deposit CGI script. |
4035501.cif |
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Users of the data should acknowledge the original authors of the
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