Information card for entry 7248682

Structure parameters

• Formula: C25 H25 Cl3 F17 N3 O2
• Calculated formula: C25 H25 Cl3 F17 N3 O2
• SMILES: ClCCN(c1ccc(C[C@H]([NH3+])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)CCCl.[Cl-].N#CC
• Title of publication: New melphalan derivatives for the treatment of retinoblastoma in combination with thermotherapy
• Authors of publication: Zebret, Soumaila; Hadiji, Mouna; Romano-deGea, Jan; Bornet, Aurélien; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Stathopoulos, Christina; Nowak-Sliwinska, Patrycja; Munier, Francis; Dyson, Paul Joseph
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 22.4357 ± 0.0014 Å
• b: 5.2436 ± 0.0003 Å
• c: 27.9895 ± 0.0018 Å
• α: 90°
• β: 96.882 ± 0.006°
• γ: 90°
• Cell volume: 3269.1 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.2102
• Residual factor for significantly intense reflections: 0.1769
• Weighted residual factors for significantly intense reflections: 0.4322
• Weighted residual factors for all reflections included in the refinement: 0.4649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.83
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No