Information card for entry 7133788

Structure parameters

• Formula: C13 H13 Cl2 N O2 S
• Calculated formula: C13 H13 Cl2 N O2 S
• Title of publication: A Chromatographic Relay Conjugated Photoredox Strategy: S, Se- Pharmacophore from Alkenes via Formal [2+2+1] Heteroannulation
• Authors of publication: Maity, Soumitra; Hoque, Injamam Ul; Debnath, Saradindu; Lo, Rabindranath
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 14.9528 ± 0.0013 Å
• b: 9.7498 ± 0.0008 Å
• c: 10.455 ± 0.0011 Å
• α: 90°
• β: 108.082 ± 0.011°
• γ: 90°
• Cell volume: 1448.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No