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Information card for entry 2243705
Preview
| Coordinates | 2243705.cif |
|---|---|
| Structure factors | 2243705.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one |
|---|---|
| Formula | C13 H12 N2 O2 |
| Calculated formula | C13 H12 N2 O2 |
| SMILES | O=C1N2C(=C(C=O)CCC2)Nc2c1cccc2 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one |
| Authors of publication | Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 47 - 51 |
| a | 8.284 ± 0.002 Å |
| b | 8.006 ± 0.002 Å |
| c | 31.637 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2098.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259833 (current) | 2020-12-12 | cif/ hkl/ Adding structures of 2243705 via cif-deposit CGI script. |
2243705.cif 2243705.hkl |
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Users of the data should acknowledge the original authors of the
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