Information card for entry 2243761

Structure parameters

• Common name: Compound 4
• Chemical name: 2-Chloro-4-ethoxy-3,5-dimethoxy-<i>N</i>-(3-oxocyclohex-1-en-1-yl)benzamide
• Formula: C17 H20 Cl N O5
• Calculated formula: C17 H20 Cl N O5
• SMILES: Clc1c(cc(OC)c(OCC)c1OC)C(=O)NC1=CC(=O)CCC1
• Title of publication: Syntheses and structures of two benzoyl amides: 2-chloro-4-ethoxy-3,5-dimethoxy-<i>N</i>-(3-oxocyclohex-1-en-1-yl)benzamide and 2-chloro-<i>N</i>-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-4-ethoxy-3,5-dimethoxybenzamide
• Authors of publication: Anderson, Alan J.; Butcher, Ray J.; Ollie, Edward
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 314 - 318
• a: 14.654 ± 0.003 Å
• b: 8.9148 ± 0.0017 Å
• c: 13.045 ± 0.002 Å
• α: 90°
• β: 102.581 ± 0.003°
• γ: 90°
• Cell volume: 1663.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes