Information card for entry 7245848

Structure parameters

• Formula: C18.25 H14.5 Cl0.5 N4
• Calculated formula: C18.25 H14.5 Cl0.5 N4
• Title of publication: Exploring structural effects in a new class of NRF2 inhibitors
• Authors of publication: Hou, Zhilin; Lockwood, Lizbeth; Zhang, Di; Occhiuto, Christopher J.; Mo, Linqing; Aldrich, Kelly E.; Stoub, Hayden E.; Gallo, Kathleen A.; Liby, Karen T.; Odom, Aaron L.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2022
• a: 9.0603 ± 0.0003 Å
• b: 12.4451 ± 0.0003 Å
• c: 14.3291 ± 0.0005 Å
• α: 67.463 ± 0.002°
• β: 77.461 ± 0.003°
• γ: 81.987 ± 0.002°
• Cell volume: 1453.88 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No