Information card for entry 1515252

Structure parameters

• Formula: C23 H20 Cl N O2 S
• Calculated formula: C23 H20 Cl N O2 S
• SMILES: S(=O)(=O)(N1[C@H](c2ccccc2)[C@H]1/C=C/c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: New mechanistic insights into the copper catalyzed ring expansion of vinyl aziridines: evidence in support of a copper(i) mediated pathway
• Authors of publication: Mack, Daniel J.; Njardarson, Jon T.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 3321
• a: 10.3431 ± 0.0004 Å
• b: 9.0814 ± 0.0004 Å
• c: 10.9394 ± 0.0004 Å
• α: 90°
• β: 102.94 ± 0.002°
• γ: 90°
• Cell volume: 1001.44 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No