Information card for entry 2232263

Structure parameters

• Chemical name: 5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10- diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa- 1(19),12(20),13,15,17-pentaen-6-one
• Formula: C38 H30 N2 O2
• Calculated formula: C38 H30 N2 O2
• SMILES: O=C1/C(=C/c2ccccc2)CN2C[C@@]31[C@@H](c1ccccc1)[C@@H](N[C@]13[C@]2(O)c2cccc3cccc1c23)c1ccccc1.O=C1/C(=C/c2ccccc2)CN2C[C@]31[C@H](c1ccccc1)[C@H](N[C@@]13[C@@]2(O)c2cccc3cccc1c23)c1ccccc1
• Title of publication: 5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(19),12(20),13,15,17-pentaen-6-one
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Kia, Yalda; Rosli, Mohd Mustaqim; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2877 - o2878
• a: 9.0811 ± 0.0001 Å
• b: 11.73 ± 0.0001 Å
• c: 14.0859 ± 0.0002 Å
• α: 75.828 ± 0.001°
• β: 75.47 ± 0.001°
• γ: 77.635 ± 0.001°
• Cell volume: 1389.49 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes