Information card for entry 4036296

Structure parameters

• Formula: C15.5 H24 Br Cl N2 O3 S
• Calculated formula: C15.5 H24 Br Cl N2 O3 S
• SMILES: Brc1ccc2S(=O)(=O)N[C@H](CN(c2c1)[C@@H](CO)C)CC(C)C.ClCCl
• Title of publication: Modular, One-Pot, Sequential Aziridine Ring Opening-S(N)Ar Strategy to 7-, 10-, and 11-Membered Benzo-Fused Sultams.
• Authors of publication: Loh, Joanna K.; Asad, Naeem; Samarakoon, Thiwanka B.; Hanson, Paul R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 9926 - 9941
• a: 12.9062 ± 0.001 Å
• b: 13.2212 ± 0.0011 Å
• c: 22.5828 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3853.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0252
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No