Information card for entry 7159683

Structure parameters

• Formula: C29 H24 O5 S
• Calculated formula: C29 H24 O5 S
• Title of publication: Convenient synthesis of thiolated 2,7-disubstituted tropones <i>via</i> double C-N bond cleavage of tropinone derivatives.
• Authors of publication: Huang, Lei; Wang, Yan; Liu, Xin; Tian, Shi-Kai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 47
• Pages of publication: 9321 - 9325
• a: 12.2396 ± 0.0003 Å
• b: 7.38829 ± 0.00013 Å
• c: 27.218 ± 0.0005 Å
• α: 90°
• β: 92.5426 ± 0.0019°
• γ: 90°
• Cell volume: 2458.89 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No