Information card for entry 2234616

Structure parameters

• Chemical name: 2,4,6,8-Tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one <i>O</i>-benzyloxime acetone monosolvate
• Formula: C41 H37 Cl4 N3 O2
• Calculated formula: C41 H37 Cl4 N3 O2
• SMILES: [C@@H]1(C2[C@H](c3ccc(cc3)Cl)N[C@@H](C([C@@H](c3ccc(cc3)Cl)N1)C\2=N/OCc1ccccc1)c1ccc(cc1)Cl)c1ccc(cc1)Cl.C(=O)(C)C.[C@H]1(C2[C@@H](c3ccc(cc3)Cl)N[C@H](C([C@H](c3ccc(cc3)Cl)N1)C\2=N/OCc1ccccc1)c1ccc(cc1)Cl)c1ccc(cc1)Cl.C(=O)(C)C
• Title of publication: 2,4,6,8-Tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one <i>O</i>-benzyloxime acetone monosolvate
• Authors of publication: Park, Dong Ho; Ramkumar, V.; Parthiban, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1481
• a: 14.9237 ± 0.0005 Å
• b: 10.5064 ± 0.0003 Å
• c: 24.6015 ± 0.0007 Å
• α: 90°
• β: 93.116 ± 0.001°
• γ: 90°
• Cell volume: 3851.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes