Information card for entry 7152459

Structure parameters

• Formula: C16 H31 N O4
• Calculated formula: C16 H31 N O4
• SMILES: O(C(=O)C[C@@H](NC(C)C)[C@H]1OC(O[C@H]1C)(C)C)C(C)(C)C
• Title of publication: On the origins of diastereoselectivity in the conjugate additions of the antipodes of lithium N-benzyl-(N-α-methylbenzyl)amide to enantiopure cis- and trans-dioxolane containing α,β-unsaturated esters.
• Authors of publication: Davies, Stephen G.; Foster, Emma M.; Frost, Aileen B.; Lee, James A.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 6186 - 6200
• a: 5.7565 ± 0.0002 Å
• b: 19.43 ± 0.0008 Å
• c: 8.1386 ± 0.0003 Å
• α: 90°
• β: 96.168 ± 0.002°
• γ: 90°
• Cell volume: 905.02 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No