Information card for entry 4119830

Structure parameters

• Formula: C13 H16 N4 O4 S
• Calculated formula: C13 H16 N4 O4 S
• SMILES: S(=O)(=O)(N1[C@H](COC1=O)[C@@H](N=N#N)CC)c1ccc(cc1)C
• Title of publication: Enantioselective Bromoaminocyclization of Allyl N-Tosylcarbamates Catalyzed by a Chiral Phosphine-Sc(OTf)3 Complex
• Authors of publication: Deshun Huang; Xiaoqin Liu; Lijun Li; Yudong Cai; Weigang Liu; Yian Shi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8101 - 8104
• a: 14.184 ± 0.003 Å
• b: 7.9032 ± 0.0016 Å
• c: 27.865 ± 0.006 Å
• α: 90°
• β: 90.14 ± 0.03°
• γ: 90°
• Cell volume: 3123.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1282
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2677
• Weighted residual factors for all reflections included in the refinement: 0.2849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No