Information card for entry 4036295

Structure parameters

• Formula: C22 H29 Cl2 F N2 O3 S
• Calculated formula: C22 H29 Cl2 F N2 O3 S
• 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: 12.5299 ± 0.0008 Å
• b: 12.5299 ± 0.0008 Å
• c: 53.989 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7340.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No