Information card for entry 4035328

Structure parameters

• Formula: C33 H36 Cl2 N2 O3
• Calculated formula: C33 H36 Cl2 N2 O3
• SMILES: c1(c(cccc1C(C)C)C(C)C)n1cc[n+](c2c(cccc2C(C)C)C(C)C)c1C1=C([O-])C(=O)C(=C(C1=O)Cl)Cl
• Title of publication: Addition, Substitution, and Ring-Contraction Reactions of Quinones with N-Heterocyclic Carbenes.
• Authors of publication: Ping, Lucy; Bak, JungMin; Kim, Youngmee; Bouffard, Jean
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9240 - 9249
• a: 9.4282 ± 0.0001 Å
• b: 14.6095 ± 0.0002 Å
• c: 23.4717 ± 0.0003 Å
• α: 90°
• β: 99.2723 ± 0.0007°
• γ: 90°
• Cell volume: 3190.78 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No