Information card for entry 1512323

Structure parameters

• Formula: C22 H25 N2 O10.5
• Calculated formula: C22 H25 N2 O10.5
• SMILES: O=C(Nc1cccc2cc[nH]c12)[C@H]1O[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C.O
• Title of publication: Sweet Anion Receptors: Recognition of Chiral Carboxylate Anions byd-Glucuronic-Acid-Decorated Diindolylmethane
• Authors of publication: Granda, Jarosław M.; Jurczak, Janusz
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4730
• a: 6.3054 ± 0.0003 Å
• b: 9.0002 ± 0.0004 Å
• c: 20.798 ± 0.0009 Å
• α: 97.215 ± 0.004°
• β: 92.994 ± 0.004°
• γ: 98.644 ± 0.004°
• Cell volume: 1154.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No