Information card for entry 2236165

Structure parameters

• Chemical name: 2,4-Bis(2-bromophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C25 H29 Br2 N O
• Calculated formula: C25 H29 Br2 N O
• SMILES: Brc1c([C@@H]2[C@@H]3CC(C[C@H]([C@H](c4ccccc4Br)N2)C3=O)C(CC)(C)C)cccc1
• Title of publication: 2,4-Bis(2-bromophenyl)-7-<i>tert</i>-pentyl-3-azabicyclo[3.3.1]nonan-9-one
• 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: 10
• Pages of publication: o2946
• a: 7.7342 ± 0.0007 Å
• b: 10.6409 ± 0.001 Å
• c: 15.0924 ± 0.0012 Å
• α: 105.856 ± 0.004°
• β: 101.242 ± 0.004°
• γ: 97.112 ± 0.004°
• Cell volume: 1151.08 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1351
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.212
• 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