Information card for entry 7060106

Structure parameters

• Formula: C13 H12 F N3 O2
• Calculated formula: C13 H12.001 F N3 O2
• 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: 7.2126 ± 0.0007 Å
• b: 7.7988 ± 0.0007 Å
• c: 11.6303 ± 0.0011 Å
• α: 108.895 ± 0.003°
• β: 99.835 ± 0.003°
• γ: 97.095 ± 0.003°
• Cell volume: 598.52 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No