Information card for entry 7058595

Structure parameters

• Formula: C38 H36 N2 O2
• Calculated formula: C38 H36 N2 O2
• Title of publication: Design and functionalization of bioactive benzoxazines. An unexpected ortho-substitution effect
• Authors of publication: Arendt-Pindel, Agata; Marszałek-Harych, Aleksandra; Gębarowska, Elżbieta; Gębarowski, Tomasz; Jędrzkiewicz, Dawid; Pląskowska, Elżbieta; Zalewski, Dariusz; Gulia, Nurbey; Szafert, Sławomir; Ejfler, Jolanta
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 30
• Pages of publication: 12042
• a: 4.746 ± 0.002 Å
• b: 5.936 ± 0.002 Å
• c: 51.31 ± 0.02 Å
• α: 90°
• β: 90.31 ± 0.03°
• γ: 90°
• Cell volume: 1445.5 ± 1 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: 0.0808
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No