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Information card for entry 1553248
Preview
| Coordinates | 1553248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 N O3 |
|---|---|
| Calculated formula | C17 H17 N O3 |
| SMILES | Oc1ccc(cc1)c1ccc(cc1)C(=O)N1CCOCC1 |
| Title of publication | Four Step Total Synthesis of an H3Receptor Antagonist Using Only Tools Found in a Typical Teaching Laboratory |
| Authors of publication | Smith, Catherine J.; Mansfield, Steven J.; Anderson, Edward A.; Burton, Jonathan W. |
| Journal of publication | Journal of Chemical Education |
| Year of publication | 2018 |
| Journal volume | 96 |
| Journal issue | 1 |
| Pages of publication | 137 |
| a | 9.8846 ± 0.0004 Å |
| b | 9.7683 ± 0.0003 Å |
| c | 15.0513 ± 0.0006 Å |
| α | 90° |
| β | 97.453 ± 0.004° |
| γ | 90° |
| Cell volume | 1441.01 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for all reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0035 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234004 (current) | 2019-11-23 | cif/ Adding structures of 1553246, 1553247, 1553248 via cif-deposit CGI script. |
1553248.cif |
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Users of the data should acknowledge the original authors of the
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