Information card for entry 7155464

Structure parameters

• Chemical name: 1-((R)-phenyl((R)-2-phenylpyrrolidin-1-yl)methyl)naphthalen-2-ol
• Formula: C27 H25 N O
• Calculated formula: C27 H25 N O
• SMILES: Oc1c(c2c(cc1)cccc2)[C@@H](N1[C@H](c2ccccc2)CCC1)c1ccccc1.Oc1c(c2c(cc1)cccc2)[C@H](N1[C@@H](c2ccccc2)CCC1)c1ccccc1
• Title of publication: Iterative direct C(sp(3))-H functionalization of amines: diastereoselective divergent syntheses of α,α'-disubstituted alicyclic amines.
• Authors of publication: Mahato, Sujit; Jana, Chandan K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1655 - 1660
• a: 13.4796 ± 0.0007 Å
• b: 23.9065 ± 0.0012 Å
• c: 6.3744 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No