Information card for entry 4035326

Structure parameters

• Formula: C29 H24 Cl2 N4 O2
• Calculated formula: C29 H24 Cl2 N4 O2
• SMILES: c1(cc(cc(c1N1C=CN(C1=C(C#N)C(=C1\C(=C(C(=O)O1)Cl)Cl)/C#N)c1c(cc(cc1C)C)C)C)C)C
• 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: 9.1165 ± 0.0001 Å
• b: 17.6729 ± 0.0002 Å
• c: 16.5085 ± 0.0002 Å
• α: 90°
• β: 94.4057 ± 0.0007°
• γ: 90°
• Cell volume: 2651.91 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No