Information card for entry 7229614

Structure parameters

• Formula: C16 H15 N3 O5
• Calculated formula: C16 H15 N3 O5
• SMILES: c1ccccc1C(=O)Nc1ccccc1C(=O)NCCON(=O)=O
• Title of publication: Highly efficient synthesis of β-nitrate ester carboxamides through the ring-opening of 2-oxazolines
• Authors of publication: Qiao, Kai; Yuan, Xin; Wan, Li; Zheng, Mingwei; Zhang, Dong; Fan, Bingbing; Di, Zhechen; Fang, Zheng; Guo, Kai
• Journal of publication: Green Chemistry
• Year of publication: 2017
• a: 7.4889 ± 0.0007 Å
• b: 8.9633 ± 0.0008 Å
• c: 12.2743 ± 0.0011 Å
• α: 98.953 ± 0.003°
• β: 106.482 ± 0.003°
• γ: 98.679 ± 0.003°
• Cell volume: 763.71 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0803
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No