Information card for entry 4023879

Structure parameters

• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• SMILES: C12CCC(CC1)N2C(=S)c1ccc(cc1)N(=O)=O
• Title of publication: Nonplanar Structures of Thioamides Derived from 7-Azabicyclo[2.2.1]heptane. Electronically Tunable Planarity of Thioamides
• Authors of publication: Tetsuharu Hori; Yuko Otani; Masatoshi Kawahata; Kentaro Yamaguchi; Tomohiko Ohwada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9102 - 9108
• a: 7.9612 ± 0.0016 Å
• b: 6.8315 ± 0.0014 Å
• c: 23.039 ± 0.005 Å
• α: 90°
• β: 98.845 ± 0.003°
• γ: 90°
• Cell volume: 1238.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0402
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No