Information card for entry 2229454

Structure parameters

• Chemical name: <i>endo</i>-11-(Dibenzylamino)tetracyclo[5.4.0.0^3,10^.0^5,9^]undecane-8-one
• Formula: C25 H21 N O
• Calculated formula: C25 H21 N O
• SMILES: O=C1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]([C@H]3N(Cc3ccccc3)Cc3ccccc3)[C@H]1[C@@H]5[C@H]2C4.O=C1[C@H]2[C@@H]3[C@H]4[C@H]5[C@@H]([C@@H]3N(Cc3ccccc3)Cc3ccccc3)[C@@H]1[C@H]5[C@@H]2C4
• Title of publication: <i>endo</i>-11-(Dibenzylamino)tetracyclo[5.4.0.0^3,10^.0^5,9^]undecane-8-one
• Authors of publication: Karpoormath, Rajshekhar; Govender, Patrick; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o619
• a: 6.6117 ± 0.0003 Å
• b: 16.4344 ± 0.0007 Å
• c: 17.2331 ± 0.0008 Å
• α: 90°
• β: 97.1 ± 0.002°
• γ: 90°
• Cell volume: 1858.18 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes