Information card for entry 1513128

Structure parameters

• Formula: C28 H25 Br O6 S2
• Calculated formula: C28 H25 Br O6 S2
• SMILES: Brc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]3C(=C2C(=O)OC)[C@H]([C@@H]3S(=O)(=O)c2ccccc2)C)cc1.Brc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]3C(=C2C(=O)OC)[C@@H]([C@H]3S(=O)(=O)c2ccccc2)C)cc1
• Title of publication: Phosphine-Catalyzed Domino Reaction: An Efficient Method for the Synthesis of Bicyclo[3.2.0]heptenes Skeleton.
• Authors of publication: Zheng, Jie; Huang, You; Li, Zhengming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5758 - 5761
• a: 17.494 ± 0.0015 Å
• b: 10.8153 ± 0.0008 Å
• c: 27.104 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5128.2 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No