Information card for entry 1507851

Structure parameters

• Formula: C18 H12 N2 O3
• Calculated formula: C18 H12 N2 O3
• SMILES: n1c2Oc3ccccc3C(=O)c2cnc1c1ccc(OC)cc1
• Title of publication: Direct synthesis of functional azaxanthones by using a domino three-component reaction.
• Authors of publication: Yan, Jianwei; Cheng, Ming; Hu, Feng; Hu, Youhong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3206 - 3209
• a: 6.8449 ± 0.0006 Å
• b: 14.8828 ± 0.0012 Å
• c: 13.9266 ± 0.0011 Å
• α: 90°
• β: 102.129 ± 0.002°
• γ: 90°
• Cell volume: 1387.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No