Information card for entry 7160666

Structure parameters

• Formula: C24 H20 N2 O S
• Calculated formula: C24 H20 N2 O S
• Title of publication: Iodine-mediated synthesis of indole-fused benzothiazepinones through intramolecular C2-amidation of amide-tethered C3-sulfenylindoles.
• Authors of publication: Singh, Gargi; Arockiaraj, Mariyaraj; Rajeshkumar, Venkatachalam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 7766 - 7772
• a: 9.1153 ± 0.0013 Å
• b: 13.8051 ± 0.0016 Å
• c: 16.4582 ± 0.0019 Å
• α: 90°
• β: 104.766 ± 0.005°
• γ: 90°
• Cell volume: 2002.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No