Information card for entry 7152533

Structure parameters

• Formula: C19 H19 N O4
• Calculated formula: C19 H19 N O4
• SMILES: c1cccc2c1OC(C(c1ccccc1)N2)(C(=O)OCC)C(=O)C
• Title of publication: Construction of functionalized 2,3-dihydro-1,4-benzoxazines via [5 + 1] annulations of 2-halo-1,3-dicarbonyl compounds with imines.
• Authors of publication: Zhang, Ya-Ru; Xie, Jian-Wu; Huang, Xu-Jiao; Zhu, Wei-Dong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 32
• Pages of publication: 6554 - 6561
• a: 8.9397 ± 0.0006 Å
• b: 11.7671 ± 0.0008 Å
• c: 17.0494 ± 0.0012 Å
• α: 96.72 ± 0.003°
• β: 97.088 ± 0.003°
• γ: 103.4 ± 0.003°
• Cell volume: 1711.5 ± 0.2 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 significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No