Information card for entry 1574127

Structure parameters

• Formula: C9.41 H6.12 O2.12 S1.41
• Calculated formula: C9.41176 H6.11765 O2.11765 S1.41176
• 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: 16.4453 ± 0.0006 Å
• b: 11.4878 ± 0.0005 Å
• c: 20.1149 ± 0.0008 Å
• α: 90°
• β: 91.894 ± 0.003°
• γ: 90°
• Cell volume: 3798 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No