Information card for entry 2014138

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-9-(4-methylphenylsulfonyl)-4,9- diazatetracyclo[5.3.1.0^2,6^.0^8,10^]undecane-3,5-dione
• Formula: C22 H19 Cl N2 O4 S
• Calculated formula: C22 H19 Cl N2 O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H]3[C@@H]4C(=O)N(C(=O)[C@@H]4[C@H]([C@H]12)C3)c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: 4-(3,4-Dichlorophenyl)-9-(4-methylphenylsulfonyl)-4,9-diazatetracyclo[5.3.1.0^2,6^.0^8,10^]undecane-3,5-dione and 4-(4-chlorophenyl)-9-(4-methylphenylsulfonyl)-4,9-diazatetracyclo[5.3.1.0^2,6^.0^8,10^]undecane-3,5-dione
• Authors of publication: Bortoluzzi, Adailton J.; Andrade, Evilazio S.; Nunes, Ricardo J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o614 - o616
• a: 8.975 ± 0.002 Å
• b: 10.167 ± 0.005 Å
• c: 12.876 ± 0.001 Å
• α: 105.06 ± 0.02°
• β: 109.89 ± 0.02°
• γ: 100.97 ± 0.03°
• Cell volume: 1015.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes