Information card for entry 7248683

Structure parameters

• Formula: C28 H29 Cl2 F17 N2 O4
• Calculated formula: C28 H29 Cl2 F17 N2 O4
• SMILES: ClCCN(c1ccc(CC(NC(=O)OC(C)(C)C)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
• 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: 11.0351 ± 0.0003 Å
• b: 32.0681 ± 0.0009 Å
• c: 9.7587 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3453.36 ± 0.15 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No