Information card for entry 1507550

Structure parameters

• Common name: Diver-5B
• Formula: C19 H20 N2 O S2
• Calculated formula: C19 H20 N2 O S2
• SMILES: S1CN2C(=O)N(CSCc3cc(c(cc3C)C1)C)c1c2cccc1
• Title of publication: A New Method for the Synthesis of Imidazolidinone- and Benzimidazolone-Containing [2.2]Cyclophanes
• Authors of publication: Ellis, Keisha K.; Wilke, Burkhardt; Zhang, Yuegang; Diver, Steven T.
• Journal of publication: Organic Letters
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 24
• Pages of publication: 3785
• a: 27.3 ± 0.006 Å
• b: 9.301 ± 0.0019 Å
• c: 17.584 ± 0.004 Å
• α: 90°
• β: 129.37 ± 0.03°
• γ: 90°
• Cell volume: 3452 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No