Information card for entry 4123941

Structure parameters

• Formula: C34 H33 N O5 S
• Calculated formula: C34 H33 N O5 S
• SMILES: N1(S(=O)(=O)c2ccccc2)C(=O)C2(C(=C(C3(C(=O)CC(CC3=O)(C)C)C2)c2ccc(cc2)C)c2c1ccc(c2)C)C
• Title of publication: Catalytic Dual 1,1-H-Abstraction/Insertion for Domino Spirocyclizations.
• Authors of publication: Qiu, Jiang-Kai; Jiang, Bo; Zhu, Yi-Long; Hao, Wen-Juan; Wang, De-Cai; Sun, Jun; Wei, Ping; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8928 - 8931
• a: 9.1694 ± 0.0002 Å
• b: 10.3934 ± 0.0002 Å
• c: 15.8101 ± 0.0003 Å
• α: 93.078 ± 0.001°
• β: 96.205 ± 0.001°
• γ: 94.987 ± 0.001°
• Cell volume: 1489.19 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No