Information card for entry 4025498

Structure parameters

• Formula: C20 H13 N O2
• Calculated formula: C20 H13 N O2
• SMILES: n1c2c(c(c3ccc(C)cc3)cc1)C(=O)c1ccccc1C2=O
• Title of publication: Azaanthraquinone Assembly fromN-Propargylamino Quinone via a Au(I)-Catalyzed 6-endo-digCycloisomerization
• Authors of publication: Chunhui Jiang; Min Xu; Shaozhong Wang; Huaqin Wang; Zhu-Jun Yao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4323 - 4325
• a: 8.631 ± 0.0017 Å
• b: 13.985 ± 0.003 Å
• c: 12.831 ± 0.003 Å
• α: 90°
• β: 104.59 ± 0.03°
• γ: 90°
• Cell volume: 1498.8 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No