Information card for entry 7161123

Structure parameters

• Chemical name: '11-methyl-7-(1-(3,4,5-trimethoxyphenyl)vinyl)benzo[4,5]thiazolo[3,2-a]indole'
• Formula: C53 H47 Cl3 N2 O6 S2
• Calculated formula: C53 H47 Cl3 N2 O6 S2
• Title of publication: Mild PIFA-Mediated Synthesis of Benzo[4,5]thiazolo[3,2-a]indoles via Oxidative Cyclization
• Authors of publication: Liu, Xinya; Tran, Christine; Provot, Olivier; Retailleau, Pascal; Hamze, Abdallah
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 32.1651 ± 0.0013 Å
• b: 7.2605 ± 0.0003 Å
• c: 21.6128 ± 0.0009 Å
• α: 90°
• β: 105.122 ± 0.004°
• γ: 90°
• Cell volume: 4872.6 ± 0.4 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: 0.0717
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No