Information card for entry 1514208

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: C(=N\c1ccc(cc1)OC)(/c1ccccc1)C(=O)OC
• Title of publication: Asymmetric Synthesis of α-Allyl-α-Aryl α-Amino Acids by Tandem Alkylation/π-Allylation of α-Iminoesters.
• Authors of publication: Curto, John M; Dickstein, Joshua S; Berritt, Simon; Kozlowski, Marisa C
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1948 - 1951
• a: 9.0234 ± 0.001 Å
• b: 9.1282 ± 0.0015 Å
• c: 10.3014 ± 0.0013 Å
• α: 78.99 ± 0.02°
• β: 70.106 ± 0.018°
• γ: 65.402 ± 0.015°
• Cell volume: 724.2 ± 0.2 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No