Information card for entry 2237940

Structure parameters

• Chemical name: Methyl 2-{2-[(2-methylphenoxy)methyl]phenyl}-2-oxoacetate
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: COC(=O)C(=O)c1ccccc1COc1ccccc1C
• Title of publication: Methyl 2-{2-[(2-methylphenoxy)methyl]phenyl}-2-oxoacetate
• Authors of publication: Kaur, Manpreet; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Siddaraju, B. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o671
• a: 31.6697 ± 0.0011 Å
• b: 7.5883 ± 0.0002 Å
• c: 12.5915 ± 0.0006 Å
• α: 90°
• β: 108.514 ± 0.004°
• γ: 90°
• Cell volume: 2869.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes