Information card for entry 4023880

Structure parameters

• Formula: C11 H13 N S
• Calculated formula: C11 H13 N S
• SMILES: C1CCCN1C(=S)c1ccccc1
• 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: 18.069 ± 0.004 Å
• b: 5.9249 ± 0.0014 Å
• c: 9.399 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1006.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No