Information card for entry 7152534

Structure parameters

• Formula: C20 H20 Cl N O5
• Calculated formula: C20 H20 Cl N O5
• SMILES: Clc1c([C@@H]2C(C(=O)OCC)(C(=O)OCC)Oc3ccccc3N2)cccc1
• 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: 9.0853 ± 0.0007 Å
• b: 9.0853 ± 0.0007 Å
• c: 23.592 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No