Information card for entry 7060111

Structure parameters

• Formula: C11 H9 Cl F3 N O3
• Calculated formula: C11 H9 Cl F3 N O3
• SMILES: Clc1ccc(cc1C(F)(F)F)NC(=O)C(=O)OCC
• Title of publication: Regorafenib analogues and their ferrocenic counterparts: synthesis and biological evaluation
• Authors of publication: Wilde, Myron; Arzur, Danielle; Baratte, Blandine; Lefebvre, Dorian; Robert, Thomas; Roisnel, Thierry; Le Jossic-Corcos, Catherine; Bach, Stéphane; Corcos, Laurent; Erb, William
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19723 - 19733
• a: 12.3325 ± 0.0013 Å
• b: 11.1364 ± 0.001 Å
• c: 9.0892 ± 0.0008 Å
• α: 90°
• β: 108.654 ± 0.005°
• γ: 90°
• Cell volume: 1182.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No