Information card for entry 2226649

Structure parameters

• Chemical name: 16-[(<i>E</i>)-Benzylidene]-13-hydroxy-4-methyl-2-phenyl-4,14- diazapentacyclo-[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca- 7(12),8,10-triene-6,17-dione
• Formula: C30 H26 N2 O3
• Calculated formula: C30 H26 N2 O3
• SMILES: O=C1C(=C\c2ccccc2)\CN2C[C@]31[C@@]1(N(C[C@@H]3c3ccccc3)C)[C@]2(O)c2ccccc2C1=O.O=C1C(=C\c2ccccc2)\CN2C[C@@]31[C@]1(N(C[C@H]3c3ccccc3)C)[C@@]2(O)c2ccccc2C1=O
• Title of publication: 16-[(<i>E</i>)-Benzylidene]-13-hydroxy-4-methyl-2-phenyl-4,14-diazapentacyclo-[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca-7(12),8,10-triene-6,17-dione
• Authors of publication: Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1540 - o1541
• a: 9.0333 ± 0.0005 Å
• b: 9.4222 ± 0.0005 Å
• c: 14.029 ± 0.0007 Å
• α: 80.943 ± 0.002°
• β: 78.034 ± 0.001°
• γ: 80.578 ± 0.001°
• Cell volume: 1142.88 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.047
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes