Information card for entry 2232277

Structure parameters

• Chemical name: 14-Hydroxy-11-[(<i>E</i>)-4-methoxybenzylidene]-8-(4-methoxyphenyl)-5- 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: C36 H32 N2 O4 S
• Calculated formula: C36 H32 N2 O4 S
• SMILES: S1C[C@@H]2N(C1)[C@]13[C@]4(C(=O)/C(=C/c5ccc(OC)cc5)CN(C4)[C@@]1(O)c1cccc4cccc3c14)[C@H]2c1ccc(OC)cc1.S1C[C@H]2N(C1)[C@@]13[C@@]4(C(=O)/C(=C/c5ccc(OC)cc5)CN(C4)[C@]1(O)c1cccc4cccc3c14)[C@@H]2c1ccc(OC)cc1
• Title of publication: 14-Hydroxy-11-[(<i>E</i>)-4-methoxybenzylidene]-8-(4-methoxyphenyl)-5-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; Rahim, A. S. Abdul; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2881 - o2882
• a: 10.6287 ± 0.0001 Å
• b: 11.8672 ± 0.0002 Å
• c: 12.6588 ± 0.0002 Å
• α: 84.439 ± 0.001°
• β: 75.105 ± 0.001°
• γ: 68.553 ± 0.001°
• Cell volume: 1436.19 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes