Information card for entry 4033188

Structure parameters

• Formula: C25 H21 N O S
• Calculated formula: C25 H21 N O S
• SMILES: S(c1c(=O)n2c3c(cccc3CCC2)c1c1ccccc1)c1ccc(cc1)C
• Title of publication: AlCl3-Catalyzed Intramolecular Cyclization of N-Arylpropynamides with N-Sulfanylsuccinimides: Divergent Synthesis of 3-Sulfenyl Quinolin-2-ones and Azaspiro[4,5]trienones.
• Authors of publication: Gao, Wen-Chao; Liu, Tao; Cheng, Yu-Fei; Chang, Hong-Hong; Li, Xing; Zhou, Rong; Wei, Wen-Long; Qiao, Yan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13459 - 13467
• a: 13.4732 ± 0.0005 Å
• b: 14.8888 ± 0.0006 Å
• c: 9.621 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.97 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No