Information card for entry 1512046

Structure parameters

• Formula: C25 H23 F N2 O2 S
• Calculated formula: C25 H23 F N2 O2 S
• SMILES: c12c(c3c(ccc(c3)F)n2C)C(CN(C1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: A Novel Lewis Acid Catalyzed [3 + 3]-Annulation Strategy for the Syntheses of Tetrahydro-β-Carbolines and Tetrahydroisoquinolines.
• Authors of publication: Wang, Shaoyin; Chai, Zhuo; Zhou, Shuangliu; Wang, Shaowu; Zhu, Xiancui; Wei, Yun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2628 - 2631
• a: 6.096 ± 0.003 Å
• b: 23.371 ± 0.011 Å
• c: 15.284 ± 0.007 Å
• α: 90°
• β: 92.241 ± 0.006°
• γ: 90°
• Cell volume: 2175.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No