Information card for entry 2243059

Structure parameters

• Chemical name: 4-[(Prop-2-en-1-yloxy)methyl]-3,6-bis(pyridin-2-yl)pyridazine
• Formula: C18 H16 N4 O
• Calculated formula: C18 H16 N4 O
• SMILES: O(Cc1c(nnc(c1)c1ncccc1)c1ncccc1)CC=C
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 4-[(prop-2-en-1-yloxy)methyl]-3,6-bis(pyridin-2-yl)pyridazine
• Authors of publication: Filali, Mouad; Sebbar, Nada Kheira; Hökelek, Tuncer; Mague, Joel T.; Chakroune, Said; Ben-Tama, Abdessalam; El Hadrami, El Mestafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1321 - 1326
• a: 8.942 ± 0.0002 Å
• b: 15.113 ± 0.0003 Å
• c: 11.5829 ± 0.0003 Å
• α: 90°
• β: 100.132 ± 0.001°
• γ: 90°
• Cell volume: 1540.91 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes