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Information card for entry 2108793
Preview
| Coordinates | 2108793.cif |
|---|---|
| Structure factors | 2108793.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 N3 O2 |
|---|---|
| Calculated formula | C16 H19 N3 O2 |
| SMILES | N(/N=C/c1ccc(cc1)C(C)C)C(=O)c1ccncc1.O |
| Title of publication | Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone |
| Authors of publication | Meenatchi, Venkatasamy; Subramanian Siva; Meenakshisundaram, SP; Cheng, Liang |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| a | 7.7498 ± 0.0004 Å |
| b | 11.794 ± 0.0006 Å |
| c | 17.2849 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1579.86 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108793.cif 2108793.hkl |
| 263112 | 2021-03-18 | cif/ hkl/ Adding structures of 2108793 via cif-deposit CGI script. |
2108793.cif 2108793.hkl |
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Users of the data should acknowledge the original authors of the
structural data.