Information card for entry 4110919

Structure parameters

• Formula: C18 H20 N2 O2 S
• Calculated formula: C18 H20 N2 O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)/N=C1\CCCN1Cc1ccccc1
• Title of publication: Catalytic One-Pot Synthesis of Cyclic Amidines by Virtue of Tandem Reactions Involving Intramolecular Hydroamination under Mild Conditions
• Authors of publication: Sukbok Chang; Minjae Lee; Doo Young Jung; Eun Jeong Yoo; Seung Hwan Cho; Sun Kyu Han
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12366 - 12367
• a: 9.992 ± 0.008 Å
• b: 20.362 ± 0.015 Å
• c: 8.962 ± 0.007 Å
• α: 90°
• β: 113.707 ± 0.019°
• γ: 90°
• Cell volume: 1670 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1501
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No