Information card for entry 7152924

Structure parameters

• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• Title of publication: Tautomerism and metal complexation of 2-acylmethyl-2-oxazolines: a combined synthetic, spectroscopic, crystallographic and theoretical treatment.
• Authors of publication: Jones, Roderick C.; Herasymchuk, Khrystyna; Mahdi, Tayseer; Petrov, Anna; Resanović, Sanja; Vaughan, Douglas G.; Lough, Alan J.; Quail, J. Wilson; Koivisto, Bryan D.; Wylie, R. Stephen; Gossage, Robert A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 3484 - 3493
• a: 12.1245 ± 0.0003 Å
• b: 14.0624 ± 0.0003 Å
• c: 16.2235 ± 0.0004 Å
• α: 83.164 ± 0.002°
• β: 73.727 ± 0.002°
• γ: 69.797 ± 0.002°
• Cell volume: 2491.16 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No