Information card for entry 4515510

Structure parameters

• Formula: C19 H13 N O4 S
• Calculated formula: C19 H13 N O4 S
• SMILES: S(=O)(=O)(n1c2c(c3c1cccc3)C(=O)C=CC2=O)c1ccc(cc1)C
• Title of publication: Generation of Endocyclic Vinyl Carbene Complexes via Gold-Catalyzed Oxidative Cyclization of Terminal Diynes: Toward Naphthoquinones and Carbazolequinones
• Authors of publication: Shu, Chao; Shi, Chong-Yang; Sun, Qing; Zhou, Bo; Li, Tian-You; He, Qiao; Lu, Xin; Liu, Rai-Shung; Ye, Long-Wu
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1019
• a: 7.0423 ± 0.0006 Å
• b: 9.2936 ± 0.0009 Å
• c: 12.8025 ± 0.0006 Å
• α: 89.117 ± 0.007°
• β: 75.476 ± 0.007°
• γ: 77.243 ± 0.008°
• Cell volume: 790.39 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No