Information card for entry 1502070

Structure parameters

• Formula: C23 H20 I N O2 S
• Calculated formula: C23 H20 I N O2 S
• SMILES: Ic1ccc([C@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@H](C=C2)c2ccccc2)cc1
• Title of publication: Stereospecific ring expansion of chiral vinyl aziridines.
• Authors of publication: Brichacek, Matthew; Villalobos, Mauricio Navarro; Plichta, Alexandra; Njardarson, Jon T.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1110 - 1113
• a: 12.1844 ± 0.0003 Å
• b: 12.7928 ± 0.0003 Å
• c: 13.5732 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2115.69 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No