Information card for entry 8105691

Structure parameters

• Formula: C23 H26 F2 N4 O2
• Calculated formula: C23 H26 F2 N4 O2
• SMILES: c12ccccc1c(c1c([C@@]3(CC[C@H]1C3(C)C)C)n2)NC(=O)c1cn(C)nc1C(F)F.O
• Title of publication: Crystal structure of 3-(difluoromethyl)-1-methyl-N-(4,11,11-trimethyl-1,2,3,4-tetrahydro-1,4-methanoacridin-9-yl)-1H-pyrazole-4-carboxamide monohydrate, C23H26F2N4O3
• Authors of publication: Zhong, Liang; Wang, Jiu-Long; Zhu, Shuang-Shi; Chen, Shang-Xing; Peng, Da-Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 341 - 343
• a: 11.6524 ± 0.001 Å
• b: 11.9777 ± 0.001 Å
• c: 15.9058 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2220 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No