Information card for entry 4032692

Structure parameters

• Formula: C15 H17 N3 O4
• Calculated formula: C15 H17 N3 O4
• SMILES: N1[C@@](c2ccc(N(=O)=O)cc2)(C(=O)OC)[C@H]2N(C=1)[C@H](C)CC2.N1[C@](c2ccc(N(=O)=O)cc2)(C(=O)OC)[C@@H]2N(C=1)[C@@H](C)CC2
• Title of publication: Substrate-Controlled Chemoselective Reactions of Isocyanoacetates with Amides and Lactams.
• Authors of publication: Zheng, Jian-Feng; Hu, Xiu-Ning; Xu, Zhen; Cai, Dong-Cheng; Shen, Tai-Long; Huang, Pei-Qiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9693 - 9703
• a: 7.715 ± 0.002 Å
• b: 9.543 ± 0.002 Å
• c: 10.884 ± 0.003 Å
• α: 109.664 ± 0.004°
• β: 96.7 ± 0.004°
• γ: 106.526 ± 0.004°
• Cell volume: 703.1 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0534
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No