Information card for entry 2204628

Structure parameters

• Chemical name: Methyl 4-[(2-butyl-4-chloro-5-formyl-1H-imidazol-1-yl)methyl]benzoate
• Formula: C17 H19 Cl N2 O3
• Calculated formula: C17 H19 Cl N2 O3
• SMILES: Clc1nc(n(c1C=O)Cc1ccc(cc1)C(=O)OC)CCCC
• Title of publication: Methyl 4-[(2-butyl-4-chloro-5-formyl-1<i>H</i>-imidazol-1-yl)methyl]benzoate
• Authors of publication: Fengke Yang; Hailian Xiao; Fangfang Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2266 - o2267
• a: 11.946 ± 0.002 Å
• b: 9.7085 ± 0.0019 Å
• c: 15.247 ± 0.003 Å
• α: 90°
• β: 99.26 ± 0.03°
• γ: 90°
• Cell volume: 1745.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes