Information card for entry 4517977

Structure parameters

• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: Oc1c(O)c(cc(c1/C=N/c1ccc(OC)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: 10.612 ± 0.0005 Å
• b: 17.6733 ± 0.0009 Å
• c: 11.5549 ± 0.0006 Å
• α: 90°
• β: 115.593 ± 0.0009°
• γ: 90°
• Cell volume: 1954.48 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No