Information card for entry 7135659

Structure parameters

• Formula: C13 H6 Br2 O3 S
• Calculated formula: C13 H6 Br2 O3 S
• Title of publication: Concise synthesis of triasteranones from barbaralones.
• Authors of publication: Yeung, Serena; Allen, Emily G.; Jones, Kieran D.; Argent, Stephen P.; Lam, Hon Wai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• a: 14.6081 ± 0.0008 Å
• b: 13.0496 ± 0.0006 Å
• c: 6.722 ± 0.0003 Å
• α: 90°
• β: 100.104 ± 0.005°
• γ: 90°
• Cell volume: 1261.54 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0515
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No