Information card for entry 7152926

Structure parameters

• Formula: C13 H17 N O6 S
• Calculated formula: C13 H17 N O6 S
• SMILES: O=C(c1ccccc1)CC1OCC([NH+]=1)(C)C.[O-]S(=O)(=O)O
• 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: 8.034 ± 0.0004 Å
• b: 9.1042 ± 0.0005 Å
• c: 11.2816 ± 0.0007 Å
• α: 70.084 ± 0.003°
• β: 70.43 ± 0.003°
• γ: 80.387 ± 0.004°
• Cell volume: 729.7 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No