Information card for entry 4034494

Structure parameters

• Formula: C12 H14 O2 S4
• Calculated formula: C12 H14 O2 S4
• SMILES: S1C(Sc2c1cc1SC(Sc1c2)(CO)C)(CO)C
• Title of publication: Synthesis of Central Chirality-Containing Triarylmethanols and Triarylmethyl Radicals with Extraordinarily Stable Configurations.
• Authors of publication: Li, Yingchun; Zhai, Weixiang; Liao, Yongfang; Nie, Jiangping; Han, Guifang; Song, Yuguang; Li, Shaoyong; Hou, Jingli; Liu, Yangping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11774 - 11782
• a: 11.186 ± 0.0008 Å
• b: 11.4071 ± 0.0001 Å
• c: 13.4875 ± 0.0011 Å
• α: 66.629 ± 0.013°
• β: 86.938 ± 0.018°
• γ: 62.124 ± 0.011°
• Cell volume: 1377.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No