Information card for entry 7152535

Structure parameters

• Formula: C18 H15 N O5
• Calculated formula: C18 H15 N O5
• SMILES: [C@H]12[C@@](C(=O)Oc3c1cccc3)(C(=O)OCC)Oc1ccccc1N2.[C@@H]12[C@](C(=O)Oc3c1cccc3)(C(=O)OCC)Oc1ccccc1N2
• 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: 12.4785 ± 0.0004 Å
• b: 13.3392 ± 0.0005 Å
• c: 10.0137 ± 0.0004 Å
• α: 90°
• β: 103.019 ± 0.002°
• γ: 90°
• Cell volume: 1623.97 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No