Information card for entry 7051846

Structure parameters

• Formula: C10 H14 N2 O6
• Calculated formula: C10 H14 N2 O6
• SMILES: O[C@@H](c1[nH]c2ccccc2[nH+]1)[C@@H](O)C(=O)[O-].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: 6.879 ± 0.0003 Å
• b: 10.3028 ± 0.0007 Å
• c: 15.9544 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1130.74 ± 0.11 ų
• Cell temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No