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Information card for entry 2108830
Preview
| Coordinates | 2108830.cif |
|---|---|
| Structure factors | 2108830.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 O |
|---|---|
| Calculated formula | C12 H13 N3 O |
| SMILES | O=c1n2c(nc3ccc(N)cc13)CCCC2 |
| Title of publication | Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-b]quinazolin-11-ones |
| Authors of publication | Tojiboev, Akmaljon G.; Elmuradov, Burkhon Zh.; Mouhib, Halima; Turgunov, Kambarali K.; Abdurazakov, Askar Sh.; Makhmadiyarova, Charos E.; Tashkhodjaev, Bakhodir; Mirzaev, Sirojiddin Z. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| a | 9.6282 ± 0.0003 Å |
| b | 9.5416 ± 0.0004 Å |
| c | 11.6064 ± 0.0004 Å |
| α | 90° |
| β | 99.863 ± 0.003° |
| γ | 90° |
| Cell volume | 1050.5 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1563 |
| Weighted residual factors for all reflections included in the refinement | 0.1725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265499 (current) | 2021-05-26 | cif/ hkl/ Adding structures of 2108830, 2108831, 2108832 via cif-deposit CGI script. |
2108830.cif 2108830.hkl |
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Users of the data should acknowledge the original authors of the
structural data.