Information card for entry 7210520

Structure parameters

• Common name: 1,2-Bis-(4-methoxy-phenyl)-ethane-1,2-dione monooxime
• Chemical name: 1,2-Bis-(4-methoxy-phenyl)-ethane-1,2-dione monooxime
• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: O=C(c1ccc(OC)cc1)C(=N\O)/c1ccc(OC)cc1
• Title of publication: Crystal structures of benzil monoximes controlled through configurational isomerism, molecular substitution and external complexation
• Authors of publication: Klein, Cornelia; Fischer, Conrad; Seichter, Wilhelm; Schwarzer, Anke; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1931
• a: 6.015 ± 0.001 Å
• b: 7.3126 ± 0.0013 Å
• c: 31.207 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.6 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No