Information card for entry 7150563

Structure parameters

• Formula: C29 H40 N2 O6 S
• Calculated formula: C29 H40 N2 O6 S
• SMILES: C[C@H]1[C@H]([C@H](C(C)C)OC(=O)c2ccc(cc2)N(=O)=O)N1S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C.C[C@@H]1[C@@H]([C@@H](C(C)C)OC(=O)c2ccc(cc2)N(=O)=O)N1S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Lithiation-electrophilic trapping of N-sulfonyl-activated ethylene aziridines
• Authors of publication: Huang, Jianhui; Moore, Stephen P.; O'Brien, Peter; Whitwood, Adrian C.; Gilday, John
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 335 - 345
• a: 9.7183 ± 0.0005 Å
• b: 19.6987 ± 0.0009 Å
• c: 15.3953 ± 0.0007 Å
• α: 90°
• β: 95.697 ± 0.001°
• γ: 90°
• Cell volume: 2932.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1099
• 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