Information card for entry 1508886

Structure parameters

• Formula: C24 H32 N4 O4 S
• Calculated formula: C24 H32 N4 O4 S
• SMILES: S(N[C@@H](c1cnccn1)[C@H](C(=O)N1C(=O)OC([C@@H]1Cc1ccccc1)(C)C)C)(=O)C(C)(C)C
• Title of publication: Diastereoselective Synthesis of β-Heteroaryl syn-α-Methyl-β-Amino Acid Derivatives via a Double Chiral Auxiliary Approach.
• Authors of publication: Bian, Jianwei; Blakemore, David; Warmus, Joseph S.; Sun, Jianmin; Corbett, Matthew; Rose, Colin R.; Bechle, Bruce M.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 562 - 565
• a: 13.442 ± 0.004 Å
• b: 6.2752 ± 0.0018 Å
• c: 16.172 ± 0.004 Å
• α: 90°
• β: 106.076 ± 0.012°
• γ: 90°
• Cell volume: 1310.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No