Information card for entry 7132625

Structure parameters

• Chemical name: SP-446
• Formula: C20 H17 Cl N2 O2
• Calculated formula: C20 H17 Cl N2 O2
• SMILES: ClCC(=O)N1CC(=O)N(c2c(cccc2)C1c1ccccc1)CC#C
• Title of publication: Diazepam-based covalent modifiers of GPX4 induce ferroptosis in liver cancer cells.
• Authors of publication: Yadav, Dharmendra K.; Tiwari, Sona; Senthil, Sathyapriya; Vechalapu, Sai Kumari; Duraisamy, Santhosh; Rawat, Viral; Rahman, Mohammed Isfahur; Khanna, Shweta; Allimuthu, Dharmaraja
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 14
• Pages of publication: 1928 - 1931
• a: 10.2787 ± 0.0005 Å
• b: 11.9147 ± 0.0006 Å
• c: 27.5592 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3375.1 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0502
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No