Information card for entry 4110598

Structure parameters

• Formula: C22 H24 N4 O4 S2
• Calculated formula: C22 H24 N4 O4 S2
• SMILES: s1c(/C(=N/Nc2c(N(=O)=O)cc(cc2)N(=O)=O)C)ccc1[C@](c1sccc1)(CC)CCC
• Title of publication: Chiral Discrimination of Cryptochiral Saturated Quaternary and Tertiary Hydrocarbons by Asymmetric Autocatalysis
• Authors of publication: Tsuneomi Kawasaki; Hiroyuki Tanaka; Takashi Tsutsumi; Toshinari Kasahara; Itaru Sato; Kenso Soai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6032 - 6033
• a: 8.0187 ± 0.0005 Å
• b: 23.4465 ± 0.0014 Å
• c: 12.3357 ± 0.0007 Å
• α: 90°
• β: 94.079 ± 0.001°
• γ: 90°
• Cell volume: 2313.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No