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Information card for entry 2242851
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| Coordinates | 2242851.cif |
|---|---|
| Structure factors | 2242851.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-6-[(5-Chloro-2-methoxyanilino)methylidene]-2-hydroxycyclohexa-2,4-dien-1-one |
|---|---|
| Formula | C14 H12 Cl N O3 |
| Calculated formula | C14 H12 Cl N O3 |
| SMILES | Clc1cc(N/C=C2\C(=O)C(O)=CC=C2)c(OC)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of a Schiff base: (<i>Z</i>)-6-[(5-chloro-2-methoxyanilino)methylidene]-2-hydroxycyclohexa-2,4-dien-1-one |
| Authors of publication | Demir Kanmazalp, Sibel; Doĝan, Onur Erman; Taşdemir, Volkan; Dege, Necmi; Aĝar, Erbil; Fritsky, Igor O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 362 - 366 |
| a | 14.7251 ± 0.0009 Å |
| b | 14.4444 ± 0.0009 Å |
| c | 6.1698 ± 0.0004 Å |
| α | 90° |
| β | 98.241 ± 0.005° |
| γ | 90° |
| Cell volume | 1298.74 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1536 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213620 (current) | 2019-02-13 | cif/ hkl/ Adding structures of 2242851 via cif-deposit CGI script. |
2242851.cif 2242851.hkl |
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Users of the data should acknowledge the original authors of the
structural data.