Information card for entry 2243848

Structure parameters

• Chemical name: Ethyl 1-methyl-2-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C21 H19 Cl N4 O2
• Calculated formula: C21 H19 Cl N4 O2
• Title of publication: The crystal structures of three disordered 2-substituted benzimidazole esters
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 473 - 479
• a: 11.1095 ± 0.0004 Å
• b: 9.5126 ± 0.0004 Å
• c: 18.6747 ± 0.0008 Å
• α: 90°
• β: 95.079 ± 0.004°
• γ: 90°
• Cell volume: 1965.8 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes