Information card for entry 7051842

Structure parameters

• Formula: C16 H20 Cl2 N4 O3
• Calculated formula: C16 H20 Cl2 N4 O3
• SMILES: [Cl-].[Cl-].O[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1[nH]c2ccccc2[nH+]1.O.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: 8.5668 ± 0.0009 Å
• b: 12.2524 ± 0.0011 Å
• c: 9.3375 ± 0.001 Å
• α: 90°
• β: 103.982 ± 0.012°
• γ: 90°
• Cell volume: 951.06 ± 0.17 ų
• Cell temperature: 220 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.49
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No