Information card for entry 2236985

Structure parameters

• Chemical name: 2-Hydroxy-5-[(<i>E</i>)-2-methylbenzylidene]-8-(2-methylphenyl)-9-phenyl- 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: C40 H34 N2 O2
• Calculated formula: C40 H34 N2 O2
• SMILES: C1C(=C\c2ccccc2C)/C(=O)[C@]23[C@H]([C@H](c4ccccc4)N[C@]42[C@](c2c5c4cccc5ccc2)(N1C3)O)c1ccccc1C.C1C(=C\c2ccccc2C)/C(=O)[C@@]23[C@@H]([C@@H](c4ccccc4)N[C@@]42[C@@](c2c5c4cccc5ccc2)(N1C3)O)c1ccccc1C
• Title of publication: 2-Hydroxy-5-[(<i>E</i>)-2-methylbenzylidene]-8-(2-methylphenyl)-9-phenyl-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: Almansour, Abdulrahman I.; Kumar, Raju Suresh; Arumugam, Natarajan; Osman, Hasnah; Suresh, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3375
• a: 14.0679 ± 0.0002 Å
• b: 7.7245 ± 0.0001 Å
• c: 26.9686 ± 0.0003 Å
• α: 90°
• β: 92.596 ± 0.001°
• γ: 90°
• Cell volume: 2927.6 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0774
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes