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Information card for entry 2022841
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| Coordinates | 2022841.cif |
|---|---|
| Structure factors | 2022841.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methoxy-1,2,3,4-tetrahydrocarbazole |
|---|---|
| Formula | C13 H15 N O |
| Calculated formula | C13 H15 N O |
| 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 | 20.513 ± 0.002 Å |
| b | 5.6374 ± 0.0006 Å |
| c | 18.783 ± 0.002 Å |
| α | 90° |
| β | 100.757 ± 0.002° |
| γ | 90° |
| Cell volume | 2133.9 ± 0.4 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2022841.cif 2022841.hkl |
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