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Information card for entry 1551793
Preview
| Coordinates | 1551793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | none |
|---|---|
| Chemical name | '3-(4-chlorobenzoyl)-pyrrolo[1,2-c]quinazoline-1-carboxylate' |
| Formula | C21 H15 Cl N2 O3 |
| Calculated formula | C21 H15 Cl N2 O3 |
| SMILES | n12cnc3c(c1c(cc2C(=O)c1ccc(cc1)Cl)C(=O)OCC)cccc3 |
| Title of publication | Addendum: Crystal Structure of Ethyl 3-(4-chlorobenzoyl)pyrrolo[1,2-c]quinazoline-1-carboxylate, a Pyrrolo[1,2-c]quinazoline Derivative [X-ray Structure Analysis Online, Vol. 25, p. 5 (2009)] |
| Authors of publication | CAIRA, Mino R.; GEORGESCU, Emilian; GEORGESCU, Florentina; DUMITRASCU, Florea |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 49 |
| a | 8.1761 ± 0.0004 Å |
| b | 9.2255 ± 0.0004 Å |
| c | 11.5258 ± 0.0004 Å |
| α | 92.014 ± 0.003° |
| β | 90.871 ± 0.003° |
| γ | 99.323 ± 0.002° |
| Cell volume | 857.17 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1551793.cif |
| 216405 | 2019-06-20 | cif/ Adding structures of 1551793 via cif-deposit CGI script. |
1551793.cif |
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Users of the data should acknowledge the original authors of the
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