Information card for entry 4023727

Structure parameters

• Formula: C25 H36 Cl3 N O6 S
• Calculated formula: C25 H36 Cl3 N O6 S
• SMILES: C1COC2(CC[C@@]34Cc5ccc(cc5[C@]3(C2)CC[N+](CC(C)C)=C4)OC)O1.CS(=O)(=O)[O-].C(Cl)(Cl)Cl
• Title of publication: Synthesis of a Stable Iminium Salt and Propellane Derivatives
• Authors of publication: Hiroshi Nagase; Naoshi Yamamoto; Toru Nemoto; Kenji Yoza; Kenshu Kamiya; Shuichi Hirono; Shinobu Momen; Naoki Izumimoto; Ko Hasebe; Hidenori Mochizuki; Hideaki Fujii
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8093 - 8096
• a: 10.4065 ± 0.0014 Å
• b: 12.2255 ± 0.0015 Å
• c: 21.927 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No