Information card for entry 7051840

Structure parameters

• Formula: C16 H20 Cl2 N4 O4
• Calculated formula: C16 H20 Cl2 N4 O4
• SMILES: c12c([nH+]c([C@@H](O)[C@@H](c3[nH]c4ccccc4[nH+]3)O)[nH]1)cccc2.[Cl-].O.[Cl-].O
• Title of publication: The clash of the synthons: crystal structures of benzimidazole‒alcohol‒carboxylic acids
• Authors of publication: Delval, Franck; Spyratou, Alexandra; Verdan, Simon; Bernardinelli, Gerald; Williams, Alan F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 1394
• a: 13.184 ± 0.0016 Å
• b: 7.5135 ± 0.0007 Å
• c: 9.5583 ± 0.0012 Å
• α: 90°
• β: 104.607 ± 0.015°
• γ: 90°
• Cell volume: 916.22 ± 0.19 ų
• Cell temperature: 180 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No