Information card for entry 2227065

Structure parameters

• Chemical name: 16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11- diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene- 9,15-dione
• Formula: C35 H28 N2 O3
• Calculated formula: C35 H28 N2 O3
• SMILES: O[C@]12N3C[C@@]4([C@@H]([C@H](N[C@]14C(=O)c1c2cccc1)c1ccccc1)c1ccccc1)C(=O)C(=C\c1ccccc1)\C3.O[C@@]12N3C[C@]4([C@H]([C@@H](N[C@@]14C(=O)c1c2cccc1)c1ccccc1)c1ccccc1)C(=O)C(=C\c1ccccc1)\C3
• Title of publication: 16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2084 - o2085
• a: 8.6319 ± 0.0002 Å
• b: 11.813 ± 0.0002 Å
• c: 14.3562 ± 0.0003 Å
• α: 75.395 ± 0.001°
• β: 72.876 ± 0.001°
• γ: 76.185 ± 0.001°
• Cell volume: 1332.18 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes