Information card for entry 7153078

Structure parameters

• Formula: C31 H36 N2 O4
• Calculated formula: C31 H36 N2 O4
• SMILES: O(C(=O)[C@H](N=C1C=CC(=N(O)=O)C=C1)c1ccc(cc1)C)[C@H]1[C@@H](CC[C@H](C1)C)C(c1ccccc1)(C)C
• Title of publication: Palladium-catalyzed carbenoid based N-H bond insertions: application to the synthesis of chiral α-amino esters.
• Authors of publication: Liu, Gang; Li, Jian; Qiu, Lin; Liu, Li; Xu, Guangyang; Ma, Bing; Sun, Jiangtao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 5998 - 6002
• a: 8.6627 ± 0.0012 Å
• b: 13.7443 ± 0.0019 Å
• c: 23.277 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2771.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No