Information card for entry 7225124

Structure parameters

• Formula: C38 H42 F2 N4 O2
• Calculated formula: C38 H42 F2 N4 O2
• SMILES: Fc1ccc([C@@H]2CN([C@@]3(c4ccccc4N(CN4CCCCC4)C3=O)[C@]32C(=O)C(=C\c2ccc(F)cc2)\CN(C3)CCC)C)cc1.Fc1ccc([C@H]2CN([C@]3(c4ccccc4N(CN4CCCCC4)C3=O)[C@@]32C(=O)C(=C\c2ccc(F)cc2)\CN(C3)CCC)C)cc1
• Title of publication: Synthesis and molecular modeling studies of indole-based antitumor agents
• Authors of publication: Girgis, AS; George, Riham F.; Panda, Siva S.; Shalaby, ElSayed M.; Srour, Aladdin M.; Farag, I. S. Ahmed
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.3371 ± 0.0004 Å
• b: 16.2079 ± 0.0007 Å
• c: 17.0271 ± 0.0009 Å
• α: 90°
• β: 100.522 ± 0.002°
• γ: 90°
• Cell volume: 3347.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.4516
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections: 0.2577
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No