Information card for entry 4022387

Structure parameters

• Formula: C18 H17 Cl O5 S
• Calculated formula: C18 H17 Cl0.999 O4.996 S
• Title of publication: Adducts of Phenoxathiin and Thianthrene Cation Radicals with Alkenes and Cycloalkenes
• Authors of publication: Henry J. Shine; Bingjun Zhao; Ding-Quan Qian; John N. Marx; Ilse Y. Guzmán-Jiménez; John H. Thurston; T. Ould-Ely; Kenton H. Whitmire
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8910 - 8917
• a: 8.525 ± 0.0017 Å
• b: 9.498 ± 0.0019 Å
• c: 10.89 ± 0.002 Å
• α: 100.57 ± 0.03°
• β: 90.37 ± 0.03°
• γ: 95.32 ± 0.03°
• Cell volume: 862.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No