Information card for entry 4037675

Structure parameters

• Formula: C60 H64 O14 S2
• Calculated formula: C60 H64 O14 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(cc(c1CC(=O)C)OCCCC)OC.c1(ccc(cc1)C)S(=O)(=O)[C@@]12[C@@](Cc3c(cc(cc3[C@@H]1Oc1c(C2=O)cccc1)OC)OCCCC)(C)O.c1(ccc(cc1)C)S(=O)(=O)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(cc(c1CC(=O)C)OCCCC)OC.c1(ccc(cc1)C)S(=O)(=O)[C@]12[C@](Cc3c(cc(cc3[C@H]1Oc1c(C2=O)cccc1)OC)OCCCC)(C)O
• Title of publication: Construction of Sulfonyl Dihydrobenzo[<i>c</i>]xanthen-7-ones Core via NH₄OAc/PdCl₂/CuCl₂-Mediated Double Cyclocondensation of α-Sulfonyl <i>o</i>-Hydroxyacetophenones with 2-Allylbenzaldehydes.
• Authors of publication: Hsueh, Nai-Chen; Tsai, Min-Chen; Chang, Meng-Yang; Chen, Hsing-Yin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.6557 ± 0.0011 Å
• b: 14.4552 ± 0.0012 Å
• c: 16.5189 ± 0.0015 Å
• α: 82.644 ± 0.003°
• β: 87.9 ± 0.003°
• γ: 68.138 ± 0.002°
• Cell volume: 2781.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No