Information card for entry 7051844

Structure parameters

• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: O=C(O)[C@H]1[C@@H](CCCC1)c1nc2ccccc2n1C.O=C(O)[C@@H]1[C@H](CCCC1)c1nc2ccccc2n1C
• 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: 11.4467 ± 0.001 Å
• b: 9.5194 ± 0.0006 Å
• c: 13.1539 ± 0.001 Å
• α: 90°
• β: 108.81 ± 0.009°
• γ: 90°
• Cell volume: 1356.77 ± 0.19 ų
• Cell temperature: 200 K
• Number of distinct elements: 4
• 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: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No