Information card for entry 7112111

Structure parameters

• Formula: C17 H17 N5 O4 S
• Calculated formula: C17 H17 N5 O4 S
• SMILES: S(=O)(=O)(C[C@@H](c1ccccc1)[C@H](N(=O)=O)C)c1n(nnn1)c1ccccc1
• Title of publication: Enantioselective formal alpha-allylation of nitroalkanes through a chiral iminophosphorane-catalyzed Michael reaction-Julia-Kocienski olefination sequence
• Authors of publication: Daisuke Uraguchi; Shinji Nakamura; Hitoshi Sasaki; Yuki Konakade; Takashi Ooi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3491
• a: 6.949 ± 0.002 Å
• b: 24.489 ± 0.009 Å
• c: 10.96 ± 0.004 Å
• α: 90°
• β: 103.085 ± 0.007°
• γ: 90°
• Cell volume: 1816.7 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No