Information card for entry 1513233

Structure parameters

• Chemical name: Ethyl 4-(5-cyanooxazol-2-yl)benzoate
• Formula: C13 H10 N2 O3
• Calculated formula: C13 H10 N2 O3
• SMILES: O(CC)C(=O)c1ccc(cc1)c1oc(C#N)cn1
• Title of publication: Regioselective Functionalization of the Oxazole Scaffold Using TMP-Bases of Mg and Zn.
• Authors of publication: Haas, Diana; Mosrin, Marc; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6162 - 6165
• a: 4.5247 ± 0.0002 Å
• b: 28.9366 ± 0.0017 Å
• c: 9.1022 ± 0.0006 Å
• α: 90°
• β: 99.297 ± 0.006°
• γ: 90°
• Cell volume: 1176.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No