Information card for entry 2228332

Structure parameters

• Chemical name: 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-3,13- diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa- 1(22),15,17,19(23),20-pentaen-10-one
• Formula: C35 H30 N2 O2
• Calculated formula: C35 H30 N2 O2
• SMILES: O=C1C(=C/c2ccccc2)/CN2C[C@]31[C@H](c1ccccc1)[C@@H]1N([C@]43c3cccc5c3c([C@@]24O)ccc5)CCC1.O=C1C(=C/c2ccccc2)/CN2C[C@@]31[C@@H](c1ccccc1)[C@H]1N([C@@]43c3cccc5c3c([C@]24O)ccc5)CCC1
• Title of publication: 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15,17,19(23),20-pentaen-10-one
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Abdul Rahim, Aisyah Saad; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3045
• a: 11.2264 ± 0.0019 Å
• b: 15.6 ± 0.003 Å
• c: 15.031 ± 0.003 Å
• α: 90°
• β: 93.927 ± 0.005°
• γ: 90°
• Cell volume: 2626.2 ± 0.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes