Information card for entry 4029542

Structure parameters

• Formula: C16 H16 Cl3 N O5
• Calculated formula: C16 H16 Cl3 N O5
• SMILES: ClC(Cl)(Cl)C(OC(=O)C1(N=C(OC1=O)c1ccc(OC)cc1)C)(C)C
• 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: 11.8 ± 0.007 Å
• b: 12.725 ± 0.007 Å
• c: 12.731 ± 0.007 Å
• α: 90.911 ± 0.008°
• β: 97.551 ± 0.008°
• γ: 104.729 ± 0.008°
• Cell volume: 1830.3 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No