Information card for entry 4033249

Structure parameters

• Formula: C29 H30 Cl2 O5 S
• Calculated formula: C29 H30 Cl2 O5 S
• SMILES: ClCCl.S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@@H]([C@@H]2[C@H]1c1cc(OC)c(OC)cc1C2)C)c1ccccc1.ClCCl.S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@H]([C@H]2[C@@H]1c1cc(OC)c(OC)cc1C2)C)c1ccccc1
• 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: 9.262 ± 0.0005 Å
• b: 29.1519 ± 0.0015 Å
• c: 10.0839 ± 0.0005 Å
• α: 90°
• β: 92.582 ± 0.001°
• γ: 90°
• Cell volume: 2719.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No