Information card for entry 4027411

Structure parameters

• Formula: C20 H22 Br N O3 S
• Calculated formula: C20 H22 Br N O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1C(=O)C(C)(C)[C@@H](C1)[C@H](Br)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)N1C(=O)C(C)(C)[C@H](C1)[C@@H](Br)c1ccccc1
• Title of publication: Atom-Transfer Cyclization with CuSO4/KBH4: A Formal "Activators Generated by Electron Transfer" Process Also Applicable to Atom-Transfer Polymerization
• Authors of publication: Andrew J. Clark; Alana E. C. Collis; David J. Fox; Lauren L. Halliwell; Natalie James; Rachel K. O'Reilly; Hemal Parekh; Andrew Ross; Andrew B. Sellars; Helen Willcock; Paul Wilson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6778 - 6788
• a: 20.9783 ± 0.001 Å
• b: 7.8705 ± 0.0004 Å
• c: 11.662 ± 0.0005 Å
• α: 90°
• β: 91.72°
• γ: 90°
• Cell volume: 1924.64 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No