Information card for entry 2232272

Structure parameters

• Chemical name: 5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9- phenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa- 1(20),12,14,16,18-pentaen-6-one
• Formula: C38 H28 F2 N2 O2
• Calculated formula: C38 H28 F2 N2 O2
• SMILES: Fc1ccc(/C=C\2C(=O)[C@@]34[C@@H]([C@H](N[C@]53c3cccc6cccc(c36)[C@@]5(O)N(C2)C4)c2ccccc2)c2ccc(F)cc2)cc1.Fc1ccc(/C=C\2C(=O)[C@]34[C@H]([C@@H](N[C@@]53c3cccc6cccc(c36)[C@]5(O)N(C2)C4)c2ccccc2)c2ccc(F)cc2)cc1
• Title of publication: 5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9-phenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-one
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Rahim, A. S. Abdul; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2879 - o2880
• a: 9.3269 ± 0.0003 Å
• b: 11.8635 ± 0.0004 Å
• c: 14.2095 ± 0.0004 Å
• α: 75.904 ± 0.002°
• β: 74.726 ± 0.002°
• γ: 77.627 ± 0.002°
• Cell volume: 1452.01 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes