Information card for entry 7225123

Structure parameters

• Formula: C37 H40 F2 N4 O2
• Calculated formula: C37 H40 F2 N4 O2
• SMILES: [C@]12(c3ccccc3N(CN3CCCCC3)C1=O)[C@]1([C@@H](CN2C)c2ccc(cc2)F)C(=O)C(=C\c2ccc(cc2)F)\CN(C1)CC.[C@@]12(c3ccccc3N(CN3CCCCC3)C1=O)[C@@]1([C@H](CN2C)c2ccc(cc2)F)C(=O)C(=C\c2ccc(cc2)F)\CN(C1)CC
• 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: 12.1284 ± 0.0004 Å
• b: 15.8117 ± 0.0006 Å
• c: 17.2351 ± 0.0007 Å
• α: 90°
• β: 101.641 ± 0.002°
• γ: 90°
• Cell volume: 3237.2 ± 0.2 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: 0.4053
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1331
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No