Information card for entry 1100658

Structure parameters

• Common name: imidazole
• Chemical name: 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
• Formula: C8 H11 Cl N2 O
• Calculated formula: C8 H11 Cl N2 O
• SMILES: Clc1nc([nH]c1C=O)CCCC
• Title of publication: Microwave-Assisted Synthesis and Crystal Structure of 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
• Authors of publication: Doreswamy, Beeranahally H.; Basappa; Mahendra, Madegowda; Mantelingu, Kempegowda; Anandalwar, Sridhar M.; Prasad, Javaregowda S.; Rangappa, Kanchugarakoppal S.
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x31 - x32
• a: 7.251 Å
• b: 13.195 ± 0.001 Å
• c: 9.835 ± 0.001 Å
• α: 90°
• β: 101.94°
• γ: 90°
• Cell volume: 920.62 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No