Information card for entry 4123942

Structure parameters

• Formula: C30 H28 Cl N O3 S
• Calculated formula: C30 H28 Cl N O3 S
• SMILES: S(=O)(=O)(N1C(=O)C2(C(=C(C3(CCCCC3)C2)c2ccc(Cl)cc2)c2c1cccc2)C)c1ccccc1
• 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: 12.2443 ± 0.0007 Å
• b: 11.5289 ± 0.0006 Å
• c: 18.6517 ± 0.001 Å
• α: 90°
• β: 95.401 ± 0.003°
• γ: 90°
• Cell volume: 2621.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No