Information card for entry 7152321

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: COC(=O)C[C@H]1c2ccccc2C(=O)N(c2ccccc2)O1
• Title of publication: N-Heterocyclic carbene-catalyzed cascade annulation reaction of o-vinylarylaldehydes with nitrosoarenes: one-step assembly of functionalized 2,3-benzoxazin-4-ones
• Authors of publication: Sun, Zhong-Xin; Cheng, Ying
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4088
• a: 4.2571 ± 0.0007 Å
• b: 14.425 ± 0.002 Å
• c: 23.481 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1441.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No