Information card for entry 2108793

Structure parameters

• 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 ų
• 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