Information card for entry 4034937

Structure parameters

• Formula: C26 H24 O S
• Calculated formula: C26 H24 O S
• SMILES: s1c(ccc1)C(=C1\c2c([C@H]3[C@@H]1[C@H]1C[C@@H]3CC1)c(OC)ccc2)\c1ccccc1.s1c(ccc1)C(=C1\c2c([C@@H]3[C@H]1[C@@H]1C[C@H]3CC1)c(OC)ccc2)\c1ccccc1
• Title of publication: Palladium-Catalyzed Domino Reaction for Stereoselective Synthesis of Multisubstituted Olefins: Construction of Blue Luminogens.
• Authors of publication: Hao, Tao-Tao; Liang, Hao-Ran; Ou-Yang, Ying-Han; Yin, Chang-Zhen; Zheng, Xue-Li; Yuan, Mao-Lin; Li, Rui-Xiang; Fu, Hai-Yan; Chen, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4441 - 4454
• a: 11.1052 ± 0.0004 Å
• b: 10.7198 ± 0.0004 Å
• c: 17.6163 ± 0.0006 Å
• α: 90°
• β: 104.009 ± 0.004°
• γ: 90°
• Cell volume: 2034.77 ± 0.13 ų
• Cell temperature: 294.2 ± 0.4 K
• Ambient diffraction temperature: 294.2 ± 0.4 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: 0.0719
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No