Information card for entry 1555639

Structure parameters

• Formula: C24 H17 N O
• Calculated formula: C24 H17 N O
• SMILES: O=C1N2c3ccccc3[C@H]([C@@]2(C)c2ccccc12)C#Cc1ccccc1.O=C1N2c3ccccc3[C@@H]([C@]2(C)c2ccccc12)C#Cc1ccccc1
• Title of publication: Palladium-Catalyzed Intramolecular Dearomatization of Indoles via Decarboxylative Alkynyl Termination.
• Authors of publication: Chen, Si; Wu, Xin-Xing; Wang, Jia; Hao, Xin-Hua; Xia, Yu; Shen, Yi; Jing, Huanwang; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4016 - 4019
• a: 15.3059 ± 0.0008 Å
• b: 12.1881 ± 0.0006 Å
• c: 9.628 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1796.1 ± 0.17 ų
• Cell temperature: 293.6 ± 0.1 K
• Ambient diffraction temperature: 293.6 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No