Information card for entry 7104505

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: o1c(nc(c1C)C(=O)OC)c1ccc(cc1)OC
• Title of publication: The rhodium carbene route to oxazoles: a remarkable catalyst effect.
• Authors of publication: Shi, Baolu; Blake, Alexander J; Campbell, Ian B; Judkins, Brian D; Moody, Christopher J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 3291 - 3293
• a: 6.8926 ± 0.0008 Å
• b: 7.4333 ± 0.0009 Å
• c: 12.285 ± 0.002 Å
• α: 78.908 ± 0.002°
• β: 85.615 ± 0.002°
• γ: 72.613 ± 0.002°
• Cell volume: 589.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No