Information card for entry 7155466

Structure parameters

• Chemical name: (7aS,11R,13R)-11-benzyl-13-phenyl-7a,8,9,10,11,13-hexahydronaphtho[1,2-e]pyrido[2,1-b][1,3]oxazine
• Formula: C29 H27 N O
• Calculated formula: C29 H27 N O
• SMILES: O1c2c(c3c(cccc3)cc2)[C@@H](N2[C@H](Cc3ccccc3)CCC[C@@H]12)c1ccccc1.O1c2c(c3c(cccc3)cc2)[C@H](N2[C@@H](Cc3ccccc3)CCC[C@H]12)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: 7.941 ± 0.0004 Å
• b: 32.3062 ± 0.0015 Å
• c: 17.2176 ± 0.0008 Å
• α: 90°
• β: 95.624 ± 0.005°
• γ: 90°
• Cell volume: 4395.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No