Information card for entry 7061426

Structure parameters

• Chemical name: 2-Ethoxybenzamide 2,4-Dichlorophenoxyacetic acid
• Formula: C17 H17 Cl2 N O5
• Calculated formula: C17 H17 Cl2 N O5
• SMILES: Clc1c(OCC(=O)O)ccc(Cl)c1.O=C(N)c1c(OCC)cccc1
• Title of publication: Combined virtual and experimental screening of multicomponent crystals of 2,4-dichlorophenoxyacetic acid
• Authors of publication: Li, Jiulong; Li, Chang; Ji, Xu; Sun, Qin; Li, Zhi; Liu, He; Zhou, Lina; Jing, Dingding; Gong, Junbo; Chen, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 8708 - 8719
• a: 44.8728 ± 0.0012 Å
• b: 4.4362 ± 0.0001 Å
• c: 25.0585 ± 0.0007 Å
• α: 90°
• β: 133.191 ± 0.005°
• γ: 90°
• Cell volume: 3636.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No