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Information card for entry 2244058
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| Coordinates | 2244058.cif |
|---|---|
| Structure factors | 2244058.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate |
|---|---|
| Formula | C12 H10 Cl N O3 |
| Calculated formula | C12 H10 Cl N O3 |
| SMILES | Clc1ccc2n(c(=O)cc(c2c1)C(=O)OC)C |
| Title of publication | Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate |
| Authors of publication | Filali Baba, Yassir; Hayani, Sonia; Dalbouha, Samira; Hökelek, Tuncer; Ouazzani Chahdi, Fouad; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 8.3515 ± 0.0003 Å |
| b | 16.6672 ± 0.0006 Å |
| c | 7.9705 ± 0.0003 Å |
| α | 90° |
| β | 107.191 ± 0.002° |
| γ | 90° |
| Cell volume | 1059.9 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273914 (current) | 2022-03-23 | cif/ hkl/ Adding structures of 2244058 via cif-deposit CGI script. |
2244058.cif 2244058.hkl |
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Users of the data should acknowledge the original authors of the
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