Information card for entry 7115977

Structure parameters

• Formula: C22 H18 F3 N O S2
• Calculated formula: C22 H18 F3 N O S2
• SMILES: c12ccccc1n(c1c2[C@H]([C@@H](C21SCCS2)C(=O)c1ccccc1)C(F)(F)F)C.c12ccccc1n(c1c2[C@@H]([C@H](C21SCCS2)C(=O)c1ccccc1)C(F)(F)F)C
• Title of publication: Alpha-Trifluoromethyl-(indol-3-yl)methanols as trifluoromethylated C3 1,3-dipoles: [3+2] cycloaddition for the synthesis of 1-(trifluoromethyl)-cyclopenta[b]indole alkaloids
• Authors of publication: Jinhuan Dong; Ling Pan; Xianxiu Xu; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14797
• a: 9.958 ± 0.002 Å
• b: 14.937 ± 0.003 Å
• c: 14.131 ± 0.003 Å
• α: 90°
• β: 106.072 ± 0.003°
• γ: 90°
• Cell volume: 2019.7 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7115976
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No