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Information card for entry 2022840
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| Coordinates | 2022840.cif |
|---|---|
| Structure factors | 2022840.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-Methoxy-3,4,5,6-tetrahydro-1<i>H</i>-benzo[<i>b</i>]azonine-2,7-dione |
|---|---|
| Formula | C13 H15 N O3 |
| Calculated formula | C13 H15 N O3 |
| Title of publication | Spectroscopic, crystallographic, and Hirshfeld surface characterization of nine-membered-ring-containing 9-methoxy-3,4,5,6-tetrahydro-1H-benzo[b]azonine-2,7-dione and its parent tetrahydrocarbazole |
| Authors of publication | Flores, Maritza J.; Mai, Brandon; Tanski, Joseph M. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 16.0139 ± 0.0008 Å |
| b | 8.2743 ± 0.0004 Å |
| c | 8.5596 ± 0.0004 Å |
| α | 90° |
| β | 96.484 ± 0.001° |
| γ | 90° |
| Cell volume | 1126.92 ± 0.09 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285854 (current) | 2023-08-24 | cif/ hkl/ Adding structures of 2022840, 2022841 via cif-deposit CGI script. |
2022840.cif 2022840.hkl |
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Users of the data should acknowledge the original authors of the
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