Information card for entry 4036338

Structure parameters

• Formula: C20 H18 F3 N O6 S
• Calculated formula: C20 H18 F3 N O6 S
• SMILES: S1[C@H]([C@]2([C@H]([C@@H]2N(=O)=O)C1)COC(=O)[C@](C(F)(F)F)(c1ccccc1)OC)c1ccco1
• Title of publication: One-Pot, Four-Step Organocatalytic Asymmetric Synthesis of Functionalized Nitrocyclopropanes.
• Authors of publication: Zaghi, Anna; Bernardi, Tatiana; Bertolasi, Valerio; Bortolini, Olga; Massi, Alessandro; De Risi, Carmela
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9176 - 9184
• a: 9.4706 ± 0.0002 Å
• b: 7.5261 ± 0.0001 Å
• c: 14.8394 ± 0.0004 Å
• α: 90°
• β: 101.149 ± 0.0008°
• γ: 90°
• Cell volume: 1037.74 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No