Information card for entry 8107215

Structure parameters

• Formula: C30 H33 Cl N6 O3
• Calculated formula: C30 H33 Cl N6 O3
• Title of publication: Crystal structure of 4-(((2-(3-(1-(3-(3-cyanophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)phenyl) pyrimidin-5-yl)oxy)methyl)-1-methylpiperidin-1-ium chloride monohydrate, C30H33N6O2Cl
• Authors of publication: Yao, Han; Yan, Ming; Li, Xingshu; Hu, Jinhui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 783 - 785
• a: 13.7983 ± 0.0008 Å
• b: 7.3771 ± 0.0003 Å
• c: 14.3578 ± 0.0007 Å
• α: 90°
• β: 101.73 ± 0.005°
• γ: 90°
• Cell volume: 1430.98 ± 0.13 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0589
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No