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Information card for entry 2242912
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| Coordinates | 2242912.cif |
|---|---|
| Structure factors | 2242912.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-2-[2-(4-Chlorophenyl)-3,4-dihydro-2<i>H</i>-1-benzopyran-4-ylidene]hydrazine-1-carbothioamide |
|---|---|
| Formula | C16 H14 Cl N3 O S |
| Calculated formula | C16 H14 Cl N3 O S |
| SMILES | S=C(N/N=C/1CC(Oc2c1cccc2)c1ccc(Cl)cc1)N |
| Title of publication | Crystal structure and Hirshfeld surface analysis of <i>rac</i>-2-[2-(4-chlorophenyl)-3,4-dihydro-2<i>H</i>-1-benzopyran-4-ylidene]hydrazine-1-carbothioamide |
| Authors of publication | Zatsu, Ruokuosenuo; Maddela, Prabhakar; Indira Devi, M.; Singh, Ranjit; Pradeep, Chullikkattil P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 707 - 710 |
| a | 7.8218 ± 0.0007 Å |
| b | 8.4207 ± 0.0006 Å |
| c | 12.3402 ± 0.0011 Å |
| α | 99.838 ± 0.007° |
| β | 95.771 ± 0.007° |
| γ | 96.515 ± 0.007° |
| Cell volume | 789.67 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214789 (current) | 2019-04-26 | cif/ hkl/ Adding structures of 2242912 via cif-deposit CGI script. |
2242912.cif 2242912.hkl |
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Users of the data should acknowledge the original authors of the
structural data.