Information card for entry 7155463

Structure parameters

• Chemical name: 1-((R)-phenyl((S)-3-phenylmorpholino)methyl)naphthalen-2-ol
• Formula: C27 H25 N O2
• Calculated formula: C27 H25 N O2
• SMILES: Oc1c(c2c(cc1)cccc2)[C@H](N1[C@@H](c2ccccc2)COCC1)c1ccccc1.Oc1c(c2c(cc1)cccc2)[C@@H](N1[C@H](c2ccccc2)COCC1)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: 26.2548 ± 0.0011 Å
• b: 9.6138 ± 0.0006 Å
• c: 17.4876 ± 0.0007 Å
• α: 90°
• β: 103.593 ± 0.004°
• γ: 90°
• Cell volume: 4290.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No