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Information card for entry 8105042
Preview
| Coordinates | 8105042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 N2 O2 |
|---|---|
| Calculated formula | C18 H20 N2 O2 |
| SMILES | O=C1N(C(=O)c2c3c(c(NCC)ccc13)ccc2)CCCC |
| Title of publication | Crystal structure of 2-butyl-6-(ethylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, C18H20N2O2 |
| Authors of publication | Liu, Peilian; Jiang, Fangru; Huang, Guiyuan; Sun, Ying; Huang, Liping |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 147 - 149 |
| a | 27.5693 ± 0.0013 Å |
| b | 8.3005 ± 0.0004 Å |
| c | 16.8797 ± 0.0008 Å |
| α | 90° |
| β | 127.022 ± 0.0012° |
| γ | 90° |
| Cell volume | 3084 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.2057 |
| Weighted residual factors for all reflections included in the refinement | 0.2248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274377 (current) | 2022-04-06 | cif/ Adding structures of 8105042 via cif-deposit CGI script. |
8105042.cif |
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Users of the data should acknowledge the original authors of the
structural data.