Information card for entry 7155298

Structure parameters

• Formula: C24 H23 N2 O3 P
• Calculated formula: C24 H23 N2 O3 P
• SMILES: P(=O)(N[C@](c1ccccc1)(C(=O)OCC)CC#N)(c1ccccc1)c1ccccc1
• Title of publication: Enantioselective synthesis of α,α-disubstituted α-amino acids via direct catalytic asymmetric addition of acetonitrile to α-iminoesters.
• Authors of publication: Lin, Shaoquan; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 9725 - 9730
• a: 10.0376 ± 0.00018 Å
• b: 11.6437 ± 0.0002 Å
• c: 18.2329 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2130.97 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No