Information card for entry 4028695

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: [C@@H]1(C[C@H]2CCC(=O)N2[C@@H](C1)Cc1ccccc1)NC(=O)C.[C@H]1(C[C@@H]2CCC(=O)N2[C@H](C1)Cc1ccccc1)NC(=O)C
• Title of publication: Stereoselective Synthesis of Amido and Phenyl Azabicyclic Derivatives via a Tandem Aza Prins-Ritter/Friedel-Crafts Type Reaction of Endocyclic N-Acyliminium Ions
• Authors of publication: Kiran Indukuri; R. Unnava; Manash J. Deka; Anil K. Saikia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10629 - 10641
• a: 14.0817 ± 0.0014 Å
• b: 9.5974 ± 0.001 Å
• c: 23.03 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3112.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No