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Information card for entry 2243404
Preview
| Coordinates | 2243404.cif |
|---|---|
| Structure factors | 2243404.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-{[6,7-Dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one methanol monosolvate |
|---|---|
| Formula | C30 H30 N4 O6 |
| Calculated formula | C30 H30 N4 O6 |
| SMILES | O(c1cc2CCN(C(c2cc1OC)c1ccc(N(=O)=O)cc1)/C=C\1c2nc3ccccc3c(=O)n2CC1)C.CO |
| Title of publication | Stereochemistry of the methylidene-bridged quinazoline-isoquinoline alkaloid 3-{[6,7-dimethoxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methylidene}-1,2,3,9-tetrahydropyrrolo[2,1-<i>b</i>]quinazolin-9-one methanol monosolvate |
| Authors of publication | Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 914 - 919 |
| a | 16.326 ± 0.004 Å |
| b | 8.0566 ± 0.0019 Å |
| c | 20.565 ± 0.005 Å |
| α | 90° |
| β | 104.497 ± 0.006° |
| γ | 90° |
| Cell volume | 2618.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1171 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243404.cif 2243404.hkl |
| 252318 | 2020-05-23 | cif/ hkl/ Adding structures of 2243404 via cif-deposit CGI script. |
2243404.cif 2243404.hkl |
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