Information card for entry 7152923

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O=C(c1ccccc1)/C=C1/OCC(N1)(C)C
• 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: 16.8344 ± 0.0014 Å
• b: 12.0895 ± 0.0007 Å
• c: 19.8772 ± 0.0013 Å
• α: 90°
• β: 117.868 ± 0.005°
• γ: 90°
• Cell volume: 3576.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No