Information card for entry 7152460

Structure parameters

• Formula: C28 H39 N O4
• Calculated formula: C28 H39 N O4
• SMILES: O(C(=O)C[C@@H](N(Cc1ccccc1)[C@@H](c1ccccc1)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: 7.9717 ± 0.0002 Å
• b: 12.5518 ± 0.0003 Å
• c: 13.0678 ± 0.0003 Å
• α: 90°
• β: 95.5854 ± 0.0009°
• γ: 90°
• Cell volume: 1301.35 ± 0.05 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: 0.0457
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No