Information card for entry 7119001

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: n1(OC)ccc(c1c1ccccc1)C(=O)OCC
• Title of publication: The synthesis of pyrroles and oxazoles based on gold alpha-imino carbene complexes
• Authors of publication: Nicole S. Y. Loy; Subin Choi; Sunggak Kim; Cheol-Min Park
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7336
• a: 14.579 ± 0.003 Å
• b: 9.8759 ± 0.0017 Å
• c: 9.0753 ± 0.0015 Å
• α: 90°
• β: 102.459 ± 0.005°
• γ: 90°
• Cell volume: 1275.9 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1498
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No