Information card for entry 4508665

Structure parameters

• Chemical name: Compound_12
• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: c1ccccc1COC(=O)c1c(C(=O)N[C@H](C)c2ccccc2)[nH]cn1
• Title of publication: The Influence by Substituents on the Intermolecular Hydrogen-Bonding Interactions in Imidazole-4,5-dicarboxylic Acid Derivatives
• Authors of publication: Baures, Paul W.; Caldwell, Adam W.; Cashman, Chris R.; Masse, Marie T.; Van Arnam, Ethan B.; Conry, Rebecca R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2047
• a: 9.8752 ± 0.0011 Å
• b: 11.6167 ± 0.0012 Å
• c: 16.2401 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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 all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No