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Information card for entry 1557612
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| Coordinates | 1557612.cif |
|---|---|
| Structure factors | 1557612.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-6-(Furan-2-ylmethylidene)-6,7,8,9-tetrahydropyrido[2,1-<i>b</i>]quinazoline-11-thione |
|---|---|
| Formula | C17 H14 N2 O S |
| Calculated formula | C17 H14 N2 O S |
| SMILES | S=c1n2c(nc3c1cccc3)C(=C\c1occc1)\CCC2 |
| Title of publication | (<i>E</i>)-6-(Furan-2-ylmethylidene)-6,7,8,9-tetrahydropyrido[2,1-<i>b</i>]quinazoline-11-thione |
| Authors of publication | Tojiboev, Akmal; Nasrullaev, Azizbek; Turgunov, Kambarali; Elmuradov, Burkhan; Tashkhodjaev, Bakhodir |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 3 |
| a | 9.434 ± 0.0019 Å |
| b | 17.134 ± 0.004 Å |
| c | 8.826 ± 0.0018 Å |
| α | 90° |
| β | 105.01 ± 0.04° |
| γ | 90° |
| Cell volume | 1378 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557612.cif 1557612.hkl |
| 249391 | 2020-03-14 | cif/ hkl/ Adding structures of 1557612 via cif-deposit CGI script. |
1557612.cif 1557612.hkl |
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Users of the data should acknowledge the original authors of the
structural data.