Information card for entry 7153902

Structure parameters

• Formula: C11 H10 N2 O5 S
• Calculated formula: C11 H10 N2 O5 S
• SMILES: S1(=O)(=O)Oc2ccccc2[C@@H]2N1C=N[C@H]2C(=O)OC.S1(=O)(=O)Oc2ccccc2[C@H]2N1C=N[C@@H]2C(=O)OC
• Title of publication: DABCO-catalyzed [3 + 2] annulation of sulfamate-derived cyclic imines with isocyanoacetates: synthesis of sulfamate-fused 2-imidazoline.
• Authors of publication: Gao, Zhenzhen; Zhang, Lei; Sun, Zhanhu; Yu, Hao; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5691 - 5697
• a: 6.894 ± 0.002 Å
• b: 9.539 ± 0.003 Å
• c: 9.718 ± 0.003 Å
• α: 80.82 ± 0.011°
• β: 72.41 ± 0.009°
• γ: 88.45 ± 0.012°
• Cell volume: 601.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No