Information card for entry 1574121

Structure parameters

• Formula: C31 H28 Cl O8 S0.25
• Calculated formula: C31 H28 O8 S
• SMILES: S1(=O)(=O)[C@@H]([C@@H]2c3c([C@@H](C2(C(=O)OCC)C(=O)OCC)[C@@H]1C(=O)c1ccccc1)cccc3)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: 16.8686 ± 0.0004 Å
• b: 9.1625 ± 0.0002 Å
• c: 17.9678 ± 0.0004 Å
• α: 90°
• β: 107.609 ± 0.002°
• γ: 90°
• Cell volume: 2646.95 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No