Information card for entry 7152344

Structure parameters

• Formula: C21 H26 O3 S
• Calculated formula: C21 H26 O3 S
• SMILES: S(C[C@@H]1[C@H]([C@@H](OC1=O)C1=C(CC[C@@H]1C(=C)C)C)CO)c1ccccc1.S(C[C@H]1[C@@H]([C@H](OC1=O)C1=C(CC[C@H]1C(=C)C)C)CO)c1ccccc1
• Title of publication: Zinc or indium-mediated Barbier-type allylation of aldehydes with 3-bromomethyl-5H-furan-2-one in aqueous media: an efficient synthesis method for α-methylene-γ-butyrolactone
• Authors of publication: Gao, YuZhe; Wang, Xue; Sun, LiDong; Xie, LongGuan; Xu, XiaoHua
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 3991
• a: 9.1436 ± 0.0018 Å
• b: 19.925 ± 0.004 Å
• c: 10.386 ± 0.002 Å
• α: 90°
• β: 100.85 ± 0.03°
• γ: 90°
• Cell volume: 1858.4 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0403
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No