Information card for entry 4109297

Structure parameters

• Chemical name: (octahydro-indolizin-3-yl)-diphenyl-methanol
• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• SMILES: OC([C@H]1N2CCCC[C@H]2CC1)(c1ccccc1)c1ccccc1.OC([C@@H]1N2CCCC[C@@H]2CC1)(c1ccccc1)c1ccccc1
• Title of publication: An Experimental and Computational Study of Stereoselectivity and Reactivity in Lewis Acid Promoted Lithiation-Substitution of Tertiary Amines
• Authors of publication: Satinder V. Kessar; Paramjit Singh; Kamal Nain Singh; P. Venugopalan; Amarjit Kaur; Prasad V. Bharatam; Arvind K.Sharma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4506 - 4507
• a: 8.043 ± 0.001 Å
• b: 8.214 ± 0.001 Å
• c: 26.677 ± 0.002 Å
• α: 90°
• β: 91.05 ± 0.01°
• γ: 90°
• Cell volume: 1762.1 ± 0.3 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: 0.0526
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No