Information card for entry 4025136

Structure parameters

• Formula: C12 H10 Cl N O3
• Calculated formula: C12 H10 Cl N O3
• SMILES: o1c(nc(c1CCl)C(=O)OC)c1ccccc1
• Title of publication: Rhodium Carbene Routes to Oxazoles and Thiazoles. Catalyst Effects in the Synthesis of Oxazole and Thiazole Carboxylates, Phosphonates, and Sulfones
• Authors of publication: Baolu Shi; Alexander J. Blake; William Lewis; Ian B. Campbell; Brian D. Judkins; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 152 - 161
• a: 8.0491 ± 0.0006 Å
• b: 11.8783 ± 0.0009 Å
• c: 11.8348 ± 0.0009 Å
• α: 90°
• β: 91.541 ± 0.001°
• γ: 90°
• Cell volume: 1131.11 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No