Information card for entry 4029541

Structure parameters

• Formula: C22 H19 N O4
• Calculated formula: C22 H19 N O4
• SMILES: O=C(NC(C(=O)Oc1ccccc1)c1ccccc1)c1ccc(cc1)OC
• Title of publication: Probing the efficiency of N-heterocyclic carbene promoted O- to C-carboxyl transfer of oxazolyl carbonates.
• Authors of publication: Thomson, Jennifer E.; Campbell, Craig D.; Concellón, Carmen; Duguet, Nicolas; Rix, Kathryn; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2784 - 2791
• a: 18.42 ± 0.003 Å
• b: 5.2227 ± 0.0008 Å
• c: 19.115 ± 0.003 Å
• α: 90°
• β: 92.776 ± 0.006°
• γ: 90°
• Cell volume: 1836.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No