Information card for entry 7152343

Structure parameters

• Formula: C21 H26 O3 S
• Calculated formula: C21 H26 O3 S
• SMILES: S(c1ccccc1)C[C@H]1[C@@H]([C@H](OC1=O)C1=C(CC[C@@H]1C(=C)C)C)CO
• 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: 9.1092 ± 0.0018 Å
• b: 10.189 ± 0.002 Å
• c: 20.517 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No