Information card for entry 1574123

Structure parameters

• Formula: C43 H36 Cl O8 S0.25
• Calculated formula: C43 H36 O8 S
• SMILES: S1(=O)(=O)[C@H](C(=O)c2ccccc2)[C@H]2C(C(=O)c3ccccc3)([C@H](c3ccccc23)[C@@H]1C(=O)c1ccccc1)C(=O)c1ccccc1.O=C(OCC)C
• 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: 10.5314 ± 0.0003 Å
• b: 13.6665 ± 0.0004 Å
• c: 25.0346 ± 0.0007 Å
• α: 90°
• β: 92.809 ± 0.002°
• γ: 90°
• Cell volume: 3598.83 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.191
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No