Information card for entry 4517979

Structure parameters

• Formula: C21 H26 F N O2
• Calculated formula: C21 H26 F N O2
• SMILES: Oc1c(O)c(cc(c1/C=N/c1ccc(F)cc1)C(C)(C)C)C(C)(C)C
• Title of publication: Imine-Based Catechols and o-Benzoquinones: Synthesis, Structure, and Features of Redox Behavior
• Authors of publication: Astaf’eva, Tatiana V.; Arsenyev, Maxim V.; Rumyantcev, Roman V.; Fukin, Georgy K.; Cherkasov, Vladimir K.; Poddel’sky, Andrey I.
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 8.8839 ± 0.0005 Å
• b: 9.2186 ± 0.0005 Å
• c: 12.9607 ± 0.0008 Å
• α: 77.527 ± 0.001°
• β: 89.442 ± 0.001°
• γ: 63.762 ± 0.001°
• Cell volume: 925.14 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No