Information card for entry 1569812

Structure parameters

• Formula: C22 H17 Cl2 F6 N3 O3
• Calculated formula: C22 H17 Cl2 F6 N3 O3
• SMILES: Clc1cc(Cl)cc(c1)C1(ON=C(C1)c1cc(c(cc1)C(=O)NCC(=O)NCC(F)(F)F)C)C(F)(F)F
• Title of publication: Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs
• Authors of publication: Li, Guangyan; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Tian, Beiqian; Feng, Ziwei; Liu, Ailing; Li, Yaling; Hao, Hongxun
• Journal of publication: Crystals
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 1241
• a: 12.6058 ± 0.0007 Å
• b: 20.0622 ± 0.0015 Å
• c: 9.0538 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289.7 ± 0.2 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No