Information card for entry 1101129

Structure parameters

• Formula: C12 H14 N2 O3
• Calculated formula: C12 H14 N2 O3
• SMILES: CC(=N\c1ccc(cc1)OC)\C(=N/O)\C(=O)C
• Title of publication: Synthesis, spectroscopic and X-ray structural study of 4-p-methoxy-phenylimino-3-hydroxyimino-2-pentanone
• Authors of publication: Raj P. Sharma; Paramjit Singh; Kuldip K. Bhasin; Miguel Quirós; Juan M. Salas; J. F. Hansen
• Journal of publication: Journal of Chemical Cristallography
• Year of publication: 1996
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 407 - 412
• a: 7.2294 ± 0.0007 Å
• b: 11.54 ± 0.001 Å
• c: 14.67 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1223.9 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.092
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No