Information card for entry 1515253

Structure parameters

• Common name: jn203b
• Formula: C23 H20 Cl N O2 S
• Calculated formula: C23 H20 Cl N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@@H](C=C[C@@H]1c1ccc(cc1)Cl)c1ccccc1
• 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: 11.9219 ± 0.0004 Å
• b: 12.6553 ± 0.0004 Å
• c: 13.531 ± 0.0004 Å
• α: 90°
• β: 106.461 ± 0.002°
• γ: 90°
• Cell volume: 1957.82 ± 0.11 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: 0.0426
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No