Information card for entry 1515181

Structure parameters

• Formula: C16 H18 O2 S2
• Calculated formula: C16 H18 O2 S2
• SMILES: c1ccccc1[C@H]1[C@H]2C(=O)[C@@H]1[C@@H](C1SCCCS1)OC2.c1ccccc1[C@@H]1[C@@H]2C(=O)[C@H]1[C@H](C1SCCCS1)OC2
• Title of publication: Copper(i)-catalyzed intramolecular [2 + 2] cycloaddition of 1,6-enyne-derived ketenimine: an efficient construction of strained and bridged 7-substituted-3-heterobicyclo[3.1.1]heptan-6-one
• Authors of publication: Li, Bao-Sheng; Yang, Bin-Miao; Wang, Shao-Hua; Zhang, Yong-Qiang; Cao, Xiao-Ping; Tu, Yong-Qiang
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1975
• a: 7.089 ± 0.002 Å
• b: 15.631 ± 0.005 Å
• c: 13.579 ± 0.004 Å
• α: 90°
• β: 92.518 ± 0.003°
• γ: 90°
• Cell volume: 1503.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No