Information card for entry 2235540

Structure parameters

• Chemical name: 11-[(<i>E</i>)-2-Fluorobenzylidene]-8-(2-fluorophenyl)-14-hydroxy-6-thia- 3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa- 1(22),15(23),16,18,20-pentaen-10-one
• Formula: C34 H26 F2 N2 O2 S
• Calculated formula: C34 H26 F2 N2 O2 S
• SMILES: S1CCN2[C@]34c5c6c(ccc5)cccc6[C@@]3(O)N3C[C@@]4([C@@H]([C@@H]12)c1ccccc1F)C(=O)/C(=C/c1ccccc1F)C3.S1CCN2[C@@]34c5c6c(ccc5)cccc6[C@]3(O)N3C[C@]4([C@H]([C@H]12)c1ccccc1F)C(=O)/C(=C/c1ccccc1F)C3
• Title of publication: 11-[(<i>E</i>)-2-Fluorobenzylidene]-8-(2-fluorophenyl)-14-hydroxy-6-thia-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15(23),16,18,20-pentaen-10-one
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Almansour, Abdulrahman I.; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2094 - o2095
• a: 11.1783 ± 0.001 Å
• b: 16.1033 ± 0.0014 Å
• c: 15.2165 ± 0.0013 Å
• α: 90°
• β: 92.838 ± 0.002°
• γ: 90°
• Cell volume: 2735.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.103
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes