Information card for entry 2236623

Structure parameters

• Common name: Benzoximate
• Chemical name: (3-Chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate
• Formula: C18 H18 Cl N O5
• Calculated formula: C18 H18 Cl N O5
• SMILES: Clc1ccc(OC)c(c1OC)/C(=N/OCC)OC(=O)c1ccccc1
• Title of publication: Benzoximate
• Authors of publication: Kim, Tae Ho; Moon, Suk-Hee; Kim, Jineun; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3237
• a: 9.4262 ± 0.001 Å
• b: 12.9863 ± 0.0014 Å
• c: 15.4227 ± 0.0016 Å
• α: 90°
• β: 102.843 ± 0.002°
• γ: 90°
• Cell volume: 1840.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1235
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes