Information card for entry 2014663

Structure parameters

• Common name: 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole- 5-carboxaldehyde
• Chemical name: 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole- 5-carboxaldehyde
• Formula: C17 H19 Cl N2 O3
• Calculated formula: C17 H19 Cl N2 O3
• SMILES: Clc1nc(n(c1C=O)Cc1c(cc2OCOc2c1)C)CCCC
• Title of publication: C—halogen···π dimer and C—H···π interactions in 1-(2-bromo-4,5-dimethoxybenzyl)-2-butyl-4-chloro-1<i>H</i>-imidazole-5-carbaldehyde and 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1<i>H</i>-imidazole-5-carbaldehyde
• Authors of publication: Nagaraj, B.; Narasimhamurthy, T.; Yathirajan, H. S.; Nagaraja, P.; Narasegowda, R. S.; Rathore, Ravindranath S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o177 - o180
• a: 12.4899 ± 0.0005 Å
• b: 9.4887 ± 0.0003 Å
• c: 14.1018 ± 0.0005 Å
• α: 90°
• β: 94.319 ± 0.001°
• γ: 90°
• Cell volume: 1666.5 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes