Information card for entry 2209640

Structure parameters

• Chemical name: (4-Pyridyl)methyl N-phenylthiocarbamate
• Formula: C13 H12 N2 O S
• Calculated formula: C13 H12 N2 O S
• SMILES: S=C(OCc1ccncc1)Nc1ccccc1
• Title of publication: (4-Pyridyl)methyl <i>N</i>-phenylthiocarbamate
• Authors of publication: Hai-Lian Xiao; Ke-Fei Wang; Fang-Fang Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2852 - o2853
• a: 9.437 ± 0.0019 Å
• b: 16.714 ± 0.003 Å
• c: 17.907 ± 0.005 Å
• α: 90°
• β: 118.16 ± 0.02°
• γ: 90°
• Cell volume: 2490.1 ± 1.1 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: 0.1644
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes