Information card for entry 1504739

Structure parameters

• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: O=C1N(C(=O)c2c1cccc2)/C(=C/C(=O)OCC)C
• Title of publication: A convenient synthesis and the asymmetric hydrogenation of N-phthaloyl dehydroamino acid esters.
• Authors of publication: Chen, Jian; Liu, Qiang; Zhang, Weicheng; Spinella, Stephen; Lei, Aiwen; Zhang, Xumu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 3033 - 3036
• a: 6.3701 ± 0.0007 Å
• b: 13.0956 ± 0.0014 Å
• c: 7.4352 ± 0.0008 Å
• α: 90°
• β: 100.464 ± 0.002°
• γ: 90°
• Cell volume: 609.93 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No