Information card for entry 4033250

Structure parameters

• Formula: C33 H30 O5 S
• Calculated formula: C33 H30 O5 S
• SMILES: c1(c(cc2[C@H]3C(=C(c4ccccc4)O[C@@H]([C@H]3Cc2c1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)OC)OC.c1(c(cc2[C@@H]3C(=C(c4ccccc4)O[C@H]([C@@H]3Cc2c1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)OC)OC
• Title of publication: Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes.
• Authors of publication: Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13324 - 13332
• a: 21.8205 ± 0.0014 Å
• b: 11.6934 ± 0.0006 Å
• c: 22.0291 ± 0.0015 Å
• α: 90°
• β: 95.383 ± 0.002°
• γ: 90°
• Cell volume: 5596.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No