Information card for entry 8103113

Structure parameters

• Chemical name: 1-(2-methyl-5-nitroimidazol-1-yl)propane-2-thiol, C~17~H~11~N~3~O~2~S
• Formula: C7 H11 N3 O2 S
• Calculated formula: C7 H11 N3 O2 S
• SMILES: SC(Cn1c(N(=O)=O)cnc1C)C
• Title of publication: Crystal structure of 1-(2-methyl-5-nitroimidazol-1-yl)propane-2-thiol, C7H11N3O2S
• Authors of publication: Ya-Jun Cai; Lei Sun; Hai-Liang Zhu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 133
• a: 6.534 ± 0.0007 Å
• b: 7.549 ± 0.0007 Å
• c: 9.724 ± 0.0009 Å
• α: 92.889 ± 0.002°
• β: 96.163 ± 0.002°
• γ: 102.709 ± 0.002°
• Cell volume: 463.83 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No