Information card for entry 2209769

Structure parameters

• Chemical name: O-Isobutyl N-phenylthiocarbamate
• Formula: C11 H15 N O S
• Calculated formula: C11 H15 N O S
• SMILES: S=C(OCC(C)C)Nc1ccccc1
• Title of publication: <i>O</i>-Isobutyl <i>N</i>-phenylthiocarbamate
• Authors of publication: Fang-Fang Jian; Huan-Qing Yu; Yuan-Biao Qiao; Tong-Ling Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3416 - o3417
• a: 27.129 ± 0.005 Å
• b: 6.0663 ± 0.0012 Å
• c: 15.613 ± 0.003 Å
• α: 90°
• β: 118.07 ± 0.03°
• γ: 90°
• Cell volume: 2267.2 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes