Information card for entry 2235447

Structure parameters

• Chemical name: 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-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 H28 N2 O2 S
• Calculated formula: C34 H28 N2 O2 S
• SMILES: S1[C@H]2N(CC1)[C@@]13[C@@]4(C(=O)/C(=C/c5ccccc5)CN(C4)[C@]1(O)c1cccc4cccc3c14)[C@@H]2c1ccccc1.S1[C@@H]2N(CC1)[C@]13[C@]4(C(=O)/C(=C/c5ccccc5)CN(C4)[C@@]1(O)c1cccc4cccc3c14)[C@H]2c1ccccc1
• Title of publication: 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-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: o2013 - o2014
• a: 11.2911 ± 0.0001 Å
• b: 15.4317 ± 0.0002 Å
• c: 15.192 ± 0.0002 Å
• α: 90°
• β: 92.79 ± 0.001°
• γ: 90°
• Cell volume: 2643.93 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.056
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes