Information card for entry 2020952

Structure parameters

• Chemical name: <i>N</i>-[3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl]-2-iodobenzamide
• Formula: C20 H15 Cl I N O2 S
• Calculated formula: C20 H15 Cl I N O2 S
• SMILES: C(=O)(Nc1sc(cc1C(=O)c1c(Cl)cccc1)CC)c1c(I)cccc1
• Title of publication: Synthesis and structures of six closely related <i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]arylamides, together with an isolated reaction intermediate: order <i>versus</i> disorder, molecular conformations and hydrogen bonding in zero, one and two dimensions
• Authors of publication: Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• a: 8.1813 ± 0.0006 Å
• b: 11.8276 ± 0.0007 Å
• c: 20.1347 ± 0.0012 Å
• α: 90°
• β: 94.388 ± 0.002°
• γ: 90°
• Cell volume: 1942.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes