Information card for entry 1566728

Structure parameters

• Chemical name: 4-Chloro-5-(dimethylamino)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3(2<i>H</i>)-one
• Formula: C15 H14 Cl N5 O2
• Calculated formula: C15 H14 Cl N5 O2
• SMILES: Clc1c(=O)n(ncc1N(C)C)Cc1nnc(o1)c1ccccc1
• Title of publication: 4-Chloro-5-(dimethylamino)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3(2<i>H</i>)-one
• Authors of publication: Song, Jingjing; Jiang, Xinyu; Wang, Ziyi; Pei, Jingyao; Li, Hongsen
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 3
• Pages of publication: x220342
• a: 7.1533 ± 0.0016 Å
• b: 11.936 ± 0.003 Å
• c: 9.004 ± 0.002 Å
• α: 90°
• β: 98.128 ± 0.005°
• γ: 90°
• Cell volume: 761.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes