Information card for entry 1502451

Structure parameters

• Formula: C11 H12 Br N O3 S
• Calculated formula: C11 H12 Br N O3 S
• SMILES: Brc1cc2OC3CN(S(=O)(=O)c2cc1)CCC3
• Title of publication: A modular reaction pairing approach to the diversity-oriented synthesis of fused- and bridged-polycyclic sultams.
• Authors of publication: Samarakoon, Thiwanka B.; Loh, Joanna K.; Rolfe, Alan; Le, Lisa S.; Yoon, Sun Young; Lushington, Gerald H.; Hanson, Paul R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5148 - 5151
• a: 25.372 ± 0.004 Å
• b: 6.9965 ± 0.0011 Å
• c: 13.992 ± 0.002 Å
• α: 90°
• β: 109.771 ± 0.002°
• γ: 90°
• Cell volume: 2337.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No