Information card for entry 2228741

Structure parameters

• Chemical name: 5-[(<i>E</i>)-2-Fluorobenzylidene]-8-(2-fluorophenyl)-2-hydroxy-10- methyl-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: C33 H26 F2 N2 O2
• Calculated formula: C33 H26 F2 N2 O2
• SMILES: Fc1ccccc1/C=C1\CN2C[C@]3(C1=O)[C@@]1(N(C[C@@H]3c3ccccc3F)C)[C@]2(O)c2cccc3cccc1c23.Fc1ccccc1/C=C1\CN2C[C@@]3(C1=O)[C@]1(N(C[C@H]3c3ccccc3F)C)[C@@]2(O)c2cccc3cccc1c23
• Title of publication: 5-[(<i>E</i>)-2-Fluorobenzylidene]-8-(2-fluorophenyl)-2-hydroxy-10-methyl-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; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o211 - o212
• a: 16.664 ± 0.002 Å
• b: 9.7226 ± 0.0011 Å
• c: 15.507 ± 0.002 Å
• α: 90°
• β: 96.447 ± 0.002°
• γ: 90°
• Cell volume: 2496.5 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0727
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes