Information card for entry 2211254

Structure parameters

• Chemical name: 1-(4-Methylphenylsulfonyl)-5-nitro-2-[(E)-prop-1-enyl]-1H-benzimidazole
• Formula: C17 H15 N3 O4 S
• Calculated formula: C17 H15 N3 O4 S
• SMILES: S(=O)(=O)(n1c2c(nc1/C=C/C)cc(N(=O)=O)cc2)c1ccc(cc1)C
• Title of publication: 1-(4-Methylphenylsulfonyl)-5-nitro-2-[(<i>E</i>)-prop-1-enyl]-1<i>H</i>-benzimidazole
• Authors of publication: Rashid, Naghmana; Hasan, Mashooda; Yusof, Nurdiyana M.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5455 - o5456
• a: 7.421 ± 0.002 Å
• b: 9.629 ± 0.002 Å
• c: 13.144 ± 0.004 Å
• α: 68.962 ± 0.005°
• β: 85.274 ± 0.004°
• γ: 71.978 ± 0.005°
• Cell volume: 833.2 ± 0.4 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: 0.125
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes