Information card for entry 7150143

Structure parameters

• Formula: C27 H34 N2 O4
• Calculated formula: C27 H34 N2 O4
• SMILES: N1(C(=C/C(C)C)/C(=O)N([C@H](C1=O)C(C)C)Cc1ccc(cc1)OC)Cc1ccc(cc1)OC
• Title of publication: Asymmetric conjugate reductions with samarium diiodide: asymmetric synthesis of (2S,3R)- and (2S,3S)-[2-2H,3-2H]-leucine-(S)-phenylalanine dipeptides and (2S,3R)-[2-(2)H,3-2H]-phenylalanine methyl ester.
• Authors of publication: Davies, Stephen G.; Rodriguez-Solla, Humberto; Tamayo, Juan A.; Cowley, Andrew R.; Concellon, Carmen; Garner, A. Christopher; Parkes, Alastair L.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1435 - 1447
• a: 13.383 ± 0.0004 Å
• b: 7.0716 ± 0.0002 Å
• c: 13.9236 ± 0.0005 Å
• α: 90°
• β: 110.93 ± 0.0015°
• γ: 90°
• Cell volume: 1230.77 ± 0.07 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 significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0513
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No