Information card for entry 4024441

Structure parameters

• Chemical name: 6-methyl-4-p-tolyl-2H-1,4-benzoxazin-3(4H)-one
• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: O=C1N(c2c(OC1)ccc(c2)C)c1ccc(cc1)C
• Title of publication: Copper(I)-Catalyzed One-Pot Synthesis of 2H-1,4-Benzoxazin-3-(4H)-ones fromo-Halophenols and 2-Chloroacetamides
• Authors of publication: Enguang Feng; He Huang; Yu Zhou; Deju Ye; Hualiang Jiang; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2846 - 2849
• a: 11.8759 ± 0.0014 Å
• b: 9.4026 ± 0.0011 Å
• c: 23.997 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No