Information card for entry 7247359

Structure parameters

• Formula: C29 H26 N2 O
• Calculated formula: C29 H26 N2 O
• SMILES: o1c(c(C#N)c2c1N(C(Cc1c2cccc1)c1ccccc1)C(C)(C)C)c1ccccc1
• Title of publication: Photocatalyst- and transition-metal-free syntheses of furan-fused dihydroazepines by visible light
• Authors of publication: Gore, Babasaheb Sopan; Kuo, Chiao-Ying; Wang, Jeh-Jeng
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 8074 - 8081
• a: 24.6112 ± 0.0004 Å
• b: 10.2554 ± 0.0002 Å
• c: 36.0411 ± 0.0005 Å
• α: 90°
• β: 99.385 ± 0.002°
• γ: 90°
• Cell volume: 8974.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No