Information card for entry 2013877

Structure parameters

• Common name: 2α, 4α-dibenzyl-3α-tropanol
• Chemical name: 2α,4α-dibenzyl-8-methyl-8-azabicyclo[3.2.1]octane-3α-ol
• Formula: C22 H27 N O
• Calculated formula: C22 H27 N O
• SMILES: N1([C@@H]2[C@H](C(O)[C@H]([C@H]1CC2)Cc1ccccc1)Cc1ccccc1)C
• Title of publication: Two isomers of 2,4-dibenzyl-8-azabicyclo[3.2.1]octan-3-ol
• Authors of publication: Zheng, Guangrong; Parkin, Sean; Dwoskin, Linda P.; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o9 - o11
• a: 10.4244 ± 0.0004 Å
• b: 11.4988 ± 0.0005 Å
• c: 15.1602 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.22 ± 0.12 ų
• Cell temperature: 206 ± 1 K
• Ambient diffraction temperature: 206 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.441
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes