Information card for entry 7154145

Structure parameters

• Formula: C33 H30 N3 O3 S2
• Calculated formula: C33 H30 N3 O3 S2
• SMILES: S(=O)(=O)(N=n1c(Cc2ccccc2)c(c2[nH]c3c(c2c1)cccc3)c1ccccc1)c1ccc(cc1)C.S(=O)(C)C
• Title of publication: Silver(i)-catalyzed annulation for the regioselective synthesis of N-imino-γ-carbolinium ylides from hydrazones of indole-3-carbonyl derivatives and propargylic alcohols.
• Authors of publication: Zhu, Yu; Shen, Xin-Rui; Tang, Hai-Tao; Lin, Min; Zhan, Zhuang-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 47
• Pages of publication: 9514 - 9518
• a: 7.8264 ± 0.0016 Å
• b: 11.561 ± 0.002 Å
• c: 16.718 ± 0.003 Å
• α: 96.36 ± 0.03°
• β: 95.09 ± 0.03°
• γ: 102.82 ± 0.03°
• Cell volume: 1455.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No