Information card for entry 7239400

Structure parameters

• Formula: C15 H18 F3 N O2 S
• Calculated formula: C15 H18 F3 N O2 S
• Title of publication: LDA-promoted asymmetric synthesis of β-trifluoromethyl-β-amino indanone derivatives with virtually complete stereochemical outcome
• Authors of publication: Xie, Chen; Mei, Haibo; Wu, Lingmin; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 4763
• a: 5.9565 ± 0.0009 Å
• b: 14.401 ± 0.002 Å
• c: 19.337 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No