Information card for entry 7058592

Structure parameters

• Chemical name: 6,8-di-tert-butyl-3-(4-ethynylphenethyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine
• Formula: C51.9 H65.95 I0.05 N2 O2
• Calculated formula: C51.9 H65.95 I0.05 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: 19.608 ± 0.003 Å
• b: 10.754 ± 0.002 Å
• c: 21.654 ± 0.004 Å
• α: 90°
• β: 105.84 ± 0.03°
• γ: 90°
• Cell volume: 4392.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No