Information card for entry 1555814

Structure parameters

• Formula: C27 H24 O S2
• Calculated formula: C27 H24 O S2
• SMILES: S1C2(SCCC1)[C@H]([C@@H](C(=C2)c1ccccc1)c1ccccc1)C(=O)c1ccccc1.S1C2(SCCC1)[C@@H]([C@H](C(=C2)c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Direct Regioselective [3 + 2]-Cyclization Reactions of Ambivalent Electrophilic/Nucleophilic β-Chlorovinyl Dithianes: Access to Cyclopentene Derivatives.
• Authors of publication: Liang, Yongping; Lai, Junshan; Liu, Teng; Tang, Shouchu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5086 - 5089
• a: 9.7091 ± 0.0015 Å
• b: 10.2062 ± 0.0017 Å
• c: 12.3 ± 0.002 Å
• α: 79.629 ± 0.014°
• β: 69.436 ± 0.015°
• γ: 72.515 ± 0.014°
• Cell volume: 1084.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No