Information card for entry 4028468

Structure parameters

• Formula: C19 H30 N2 O3 S
• Calculated formula: C19 H30 N2 O3 S
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](C(=O)NC(C)(C)C)C1)CCCC)c1ccc(cc1)C.S(=O)(=O)(N([C@H]1[C@H](C(=O)NC(C)(C)C)C1)CCCC)c1ccc(cc1)C
• Title of publication: Formal Substitution of Bromocyclopropanes with Nitrogen Nucleophiles
• Authors of publication: Joseph E. Banning; Jacob Gentillon; Pavel G. Ryabchuk; Anthony R. Prosser; Andrew Rogers; Andrew Edwards; Andrew Holtzen; Ivan A. Babkov; Marina Rubina; Michael Rubin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7601 - 7616
• a: 9.8452 ± 0.0016 Å
• b: 12.615 ± 0.002 Å
• c: 17.535 ± 0.003 Å
• α: 70.29 ± 0.004°
• β: 75.181 ± 0.005°
• γ: 85.869 ± 0.004°
• Cell volume: 1981.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No