Information card for entry 2216505

Structure parameters

• Common name: 8094b
• Chemical name: 1-(2-Chloroethyl)-2-methylsulfanyl-5-nitro-1H-benzimidazole
• Formula: C10 H10 Cl N3 O2 S
• Calculated formula: C10 H10 Cl N3 O2 S
• SMILES: c1(n(c2cc(ccc2n1)N(=O)=O)CCCl)SC
• Title of publication: 1-(2-Chloroethyl)-2-methylsulfanyl-5-nitro-1<i>H</i>-benzimidazole
• Authors of publication: Goulizan Bi, Severin Dri; Kakou-Yao, Rita; Manh, Tia Gabriel; Tenon, A. Jules; Aycard, Jean Pierre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4798 - o4798
• a: 4.8564 ± 0.0005 Å
• b: 10.224 ± 0.002 Å
• c: 12.464 ± 0.001 Å
• α: 83.454 ± 0.005°
• β: 79.372 ± 0.005°
• γ: 79.719 ± 0.008°
• Cell volume: 596.37 ± 0.14 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes