Information card for entry 1558874

Structure parameters

• Formula: C27 H43 Cl F3 N3 O4
• Calculated formula: C27 H43 Cl F3 N3 O4
• Title of publication: Aryl urea substituted fatty acids: a new class of protonophoric mitochondrial uncoupler that utilises a synthetic anion transporter
• Authors of publication: Rawling, Tristan; MacDermott-Opeskin, Hugo; Roseblade, Ariane; Pazderka, Curtis; Clarke, Callum; Bourget, Kirsi; Wu, Xin; Lewis, William; Noble, Benjamin; Gale, Philip A.; O'Mara, Megan L.; Cranfield, Charles; Murray, Michael
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.4481 ± 0.0003 Å
• b: 13.0857 ± 0.0004 Å
• c: 21.6967 ± 0.0008 Å
• α: 90.279 ± 0.003°
• β: 98.533 ± 0.003°
• γ: 100.758 ± 0.002°
• Cell volume: 2880.37 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No