Information card for entry 1574124

Structure parameters

• Formula: C25 H18 O5 S
• Calculated formula: C25 H18 O5 S
• SMILES: S1(=O)(=O)C(=Cc2c(C=C1C(=O)c1ccc(OC)cc1)cccc2)C(=O)c1ccccc1
• Title of publication: One-pot synthesis of diaroyl benzothiepine-1,1-dioxides.
• Authors of publication: Chang, Meng-Yang; Hsueh, Nai-Chen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 3572 - 3582
• a: 12.6189 ± 0.0007 Å
• b: 12.2607 ± 0.0005 Å
• c: 14.3744 ± 0.0008 Å
• α: 90°
• β: 112.227 ± 0.007°
• γ: 90°
• Cell volume: 2058.7 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.088
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No